NMPC 1217-Lupan-3-ol acetate (129823550)
 OpenBabel01112406123D

 89 93  0  0  1  0  0  0  0  0999 V2000
    1.5330   -0.1123   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -1.8825   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0116    1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    1.2610   -5.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2505    0.9278   -5.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0263    2.8775   -4.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7727    1.2334   -3.6068 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4149    3.6102   -4.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3609    0.7998   -3.0940 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1470    2.9601   -5.6743 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0454   -0.6474   -3.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5831    1.1729   -6.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -0.5575   -5.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    2.8939   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    2.6499   -3.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    4.9947   -4.9922 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0433    1.5795   -6.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -0.8250   -5.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -1.2520   -3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    0.7088   -1.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4267    3.0264   -4.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.0942   -4.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.7220   -6.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    4.4802   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    1.9278   -3.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -1.2695   -1.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8751    0.1031   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512    3.9465   -6.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    5.0006   -6.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.4961   -3.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -2.7278   -3.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    4.5574   -7.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    6.2450   -6.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    0.1914    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.8322   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    3.4851   -5.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    0.5878   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    3.5097   -3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.3079   -3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    0.1693   -6.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    1.8027   -7.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.8428   -6.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -1.2526   -4.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    3.8592   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    2.1389   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    3.3952   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.8313   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    5.9874   -4.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    1.5788   -7.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    0.8718   -5.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -0.1959   -5.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -1.8568   -5.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.6983   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    2.6776   -4.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296    2.3411   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -0.8180   -4.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2865   -4.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.2203   -3.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.6295   -6.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    2.7838   -6.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.3270   -7.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894    4.9220   -3.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    4.6086   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    2.8784   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.1102   -4.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    1.7659   -3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -1.9010   -1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.7682   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.0071    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    4.9656   -7.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    3.4475   -7.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    4.1978   -6.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    4.2412   -6.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -1.1349   -4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -0.0883   -2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    0.3125   -4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.3534   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -3.1407   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.8242   -4.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    5.3662   -8.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.3409   -8.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    3.6354   -7.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    6.4569   -5.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    6.0338   -6.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    7.0744   -6.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -2.2811   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.4332   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    1.9129   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    0.6107    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 34  1  0  0  0  0
  2 26  1  0  0  0  0
  2 86  1  0  0  0  0
  3 34  2  0  0  0  0
  4  5  1  6  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  1  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  4  1  6  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  1  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8  6  1  6  0  0  0
  8 38  1  0  0  0  0
  9 11  1  6  0  0  0
  9 25  1  0  0  0  0
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 16  8  1  6  0  0  0
 16 24  1  0  0  0  0
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 19 26  1  0  0  0  0
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 20 27  1  0  0  0  0
 20 53  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
129823550

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
863

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGgAACAAADxSggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAGA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,3aR,5aR,5bR,11aS)-9-hydroxy-1-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,3aR,5aR,5bR,11aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,3<I>a</I><I>R</I>,5<I>a</I><I>R</I>,5<I>b</I><I>R</I>,11<I>a</I><I>S</I>)-9-hydroxy-3<I>a</I>,5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>a</I>,13<I>b</I>-hexadecahydrocyclopenta[a]chrysen-11-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(1R,3aR,5aR,5bR,11aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxidanyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,3aR,5aR,5bR,11aS)-9-hydroxy-1-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O3/c1-19(2)21-12-14-29(6)16-17-30(7)22(27(21)29)10-11-24-31(30,8)15-13-23-28(4,5)25(34)18-26(32(23,24)9)35-20(3)33/h19,21-27,34H,10-18H2,1-9H3/t21-,22?,23?,24?,25?,26?,27?,29-,30-,31-,32-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MPXWXDWUNVQSRO-QWFLPLKUSA-N

>  <PUBCHEM_XLOGP3_AA>
9.5

>  <PUBCHEM_EXACT_MASS>
486.40729558

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H54O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
486.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)OC(=O)C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@]4(C(CC(C5(C)C)O)OC(=O)C)C)C)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.40729558

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <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>
20  1  3
10  28  5
11  18  3
26  2  3
4  22  6
5  23  5
6  14  3
7  15  3
8  16  3
9  25  6

$$$$
