NMPC 1216-Lup-20(29)-ene-3,28-diol (221023)
 OpenBabel01112406113D

 82 86  0  0  1  0  0  0  0  0999 V2000
    2.1078   -0.7019   -0.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    3.5571    7.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.7005    4.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7765    2.5980    5.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3216    2.5789    3.6755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8682    3.9208    6.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7234    1.7804    2.7705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8971    4.7291    7.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6755    3.6740    8.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1610    0.2774    2.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3079    1.7742    7.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    0.5147    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    4.0550    4.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    4.8170    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    2.7445    8.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.4340    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    4.7895    9.7530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0990   -0.6668    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.3676    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    4.8678    9.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.9947    5.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    2.9685    5.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    5.4563   10.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    2.0286    3.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    0.0485    0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7265    1.5031    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.8760    8.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    3.5584   11.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.0510    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.0410    2.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    2.0081   10.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.9027   12.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    2.7198    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    3.5347    6.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    5.7828    7.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.4955    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.1298    6.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.0804    7.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.0493    5.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.8648    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    4.6442    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    4.0605    4.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    5.0646    4.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    5.7733    5.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    3.3074    7.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.2287    8.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.2006    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -0.9962    4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    5.4024    9.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    2.4428    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    3.3871    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    5.6593    8.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    4.5479    9.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.1960    6.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4820    5.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.6581    6.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    3.7207    5.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    3.3322    4.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    2.0927    4.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    6.5471   10.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    5.1054   11.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    1.7692    4.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5717    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    3.0921    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    0.0421   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    1.9264   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    1.5393    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    2.7411    9.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    1.8764    8.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.6776    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   -2.6211    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.9413    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.2519    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -1.8393    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -1.4054    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.6517   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    2.8723    7.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    1.4736   11.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    1.7642   11.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.4775    9.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    4.9282   12.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    3.1521   13.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 76  1  0  0  0  0
  2 27  1  0  0  0  0
  2 77  1  0  0  0  0
  3  4  1  1  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  1  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  3  1  1  0  0  0
  5 13  1  0  0  0  0
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  6  8  1  1  0  0  0
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  7  5  1  1  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  1  0  0  0
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 10  7  1  1  0  0  0
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 16 48  1  0  0  0  0
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 17 23  1  0  0  0  0
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 17 49  1  0  0  0  0
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 19 26  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
221023

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
786

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAEAIAAQAAQAAEgAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>a</I>-(hydroxymethyl)-5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>-pentamethyl-1-prop-1-en-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-9-ol

>  <PUBCHEM_IUPAC_NAME>
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-methylol-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FVWJYYTZTCVBKE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.3

>  <PUBCHEM_EXACT_MASS>
442.381080833

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
442.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.381080833

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <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>
25  1  3
10  16  3
17  28  3
3  21  3
4  22  3
5  13  3
6  14  3
7  24  3
8  17  3
9  27  3

$$$$
