(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

C34H56O2 — CID 91344983

IUPAC(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H]1C=C2CC(=O)C=C[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,21,23-26,29-33,36H,6-14,17-20,22H2,1-5H3/t24-,25-,26-,29+,30-,31+,32+,33-,34+/m1/s1
InChIKeyREKXAIPYFNCIPB-TXFMUSTMSA-N
MW496.82 g/mol
LogP8.93
Rot. Bonds12

About (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 91344983) has the molecular formula C34H56O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID91344983
Molecular FormulaC34H56O2
Molecular Weight496.82 g/mol
Exact Mass496.43
IUPAC Name(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H]1C=C2CC(=O)C=C[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,21,23-26,29-33,36H,6-14,17-20,22H2,1-5H3/t24-,25-,26-,29+,30-,31+,32+,33-,34+/m1/s1
InChIKeyREKXAIPYFNCIPB-TXFMUSTMSA-N
XLogP8.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25009045
(8R,9S,10R,13S,14S)-7-[(4-fluorophenyl)sulfanylmethyl]-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 151992432
13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22600836
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(3R,13S,17R)-13-methyl-3,4,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11659115
(2R)-2-[(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoate
CID 11867625
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(8S,9S,10R,13R,14S,17R)-7-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57242586
2,8-dimethyl-6-(6,10,14,18,22-pentamethyltricos-1-en-2-yl)tricyclo[5.3.0.02,5]decane
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(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
(2S)-2-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-methylheptanoic acid
CID 99566123
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 91344983) is (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H]1C=C2CC(=O)C=C[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is REKXAIPYFNCIPB-TXFMUSTMSA-N. The full InChI is InChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,21,23-26,29-33,36H,6-14,17-20,22H2,1-5H3/t24-,25-,26-,29+,30-,31+,32+,33-,34+/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
(7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 496.82 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91344983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).