158143
  -OEChem-09042503462D

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   10.4749    1.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -2.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -3.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4037   -3.2672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8035    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0815    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  6  0  0  0
  1 71  1  0  0  0  0
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 14 44  1  0  0  0  0
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 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158143

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
849

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEgAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(3<I>R</I>,5<I>R</I>,9<I>R</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-6-methyl-2-[(3R,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxidanyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25+,28+,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGPBVNAIDFBRJG-HVGLGGOPSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
456.36034539

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.7

> <PUBCHEM_SMILES>
CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.36034539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
22  1  6
10  36  6
21  27  6
4  18  6
5  20  5
6  34  6
7  23  5
9  35  5

$$$$
