NMPC 1080-Ginsenosides Rg1 (441923)
 OpenBabel01112405383D

128133  0  0  1  0  0  0  0  0999 V2000
   -1.4912    0.6000   -1.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    0.4857   -8.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -4.3122   -8.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    5.1152   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    1.2696    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -5.9800   -8.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478   -1.6062    0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -1.1391    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -3.9690   -7.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.5444    3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -5.2111   -5.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -6.5753   -7.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    3.4380    1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -8.1543   -8.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -0.1305   -4.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0790   -1.2992   -4.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4354    1.3357   -4.8284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9626    2.4391   -3.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3577   -1.0920   -6.5066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0727    2.3697   -2.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5664   -0.1473   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    1.3858   -6.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -2.3252   -7.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7765    0.2092   -7.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2957   -2.6568   -4.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.9363   -1.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2079    3.3364   -2.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -3.3717   -6.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    3.9174   -4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -0.4505   -4.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.6338   -4.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    2.1664   -3.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    4.7777   -2.7722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0412   -2.9313   -8.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0758    4.9272   -4.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    3.0460   -3.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    3.3501   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -3.1730   -9.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -2.1341   -9.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.2585   -0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4673   -2.0414   -9.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -4.5927   -8.6090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8190   -1.1765    0.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6767   -1.2578    1.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8977   -4.1206   -7.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0498    1.2214    1.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1516   -0.8389  -10.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.1857    2.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9880   -5.1017   -6.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3119   -6.9384   -7.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2916   -6.5206   -6.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2356    2.0515    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.1595  -10.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -7.3365   -7.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.3182  -11.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    0.2288  -10.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.6510   -5.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.1033   -6.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    2.8247   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.1378   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.0506   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    2.2870   -6.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.4685   -6.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -2.0597   -7.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.1366   -7.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -3.2294   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -2.5911   -5.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632    0.9287   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -3.5615   -5.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -4.2803   -6.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.9075   -5.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    4.4005   -4.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.3736   -3.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -0.6615   -5.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.2906   -3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.7597   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -2.1793   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -2.2804   -4.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.1256   -3.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    2.5884   -4.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.6330   -2.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    5.5125   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    5.9385   -4.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    4.8699   -4.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    3.8190   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    3.0456   -4.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    2.0999   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    4.3071   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    2.6078   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    3.1497   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.1918   -8.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.5788  -10.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -3.9935   -8.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -1.1272   -9.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -2.0615   -9.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -2.6308  -10.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3785   -2.5117   -9.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3008   -4.1150   -9.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.8709   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -2.2482    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5843    1.7726    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
441923

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
10

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(3<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2<I>S</I>)-6-methyl-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YURJSTAIMNSZAE-HHNZYBFYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
800.49220697

>  <PUBCHEM_MOLECULAR_FORMULA>
C42H72O14

>  <PUBCHEM_MOLECULAR_WEIGHT>
801.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
239

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
800.49220697

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
56

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
21

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
26  1  6
40  1  6
48  10  5
49  11  5
51  12  6
15  30  5
16  31  6
17  57  6
18  32  5
19  58  5
24  2  5
20  59  6
23  64  6
34  3  6
42  3  5
33  4  5
46  52  6
50  54  5
43  7  5
44  8  6
45  9  6

$$$$
