(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C29H50O3 — CID 86304713

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O3/c1-20(11-13-26(2,30)17-18-32-6)23-9-10-24-22-8-7-21-19-27(3,31)15-16-28(21,4)25(22)12-14-29(23,24)5/h7,20,22-25,30-31H,8-19H2,1-6H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyHWAIKCHQQOQKDK-TWOCBBPNSA-N
MW446.72 g/mol
LogP6.52
Rot. Bonds7

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 86304713) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID86304713
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O3/c1-20(11-13-26(2,30)17-18-32-6)23-9-10-24-22-8-7-21-19-27(3,31)15-16-28(21,4)25(22)12-14-29(23,24)5/h7,20,22-25,30-31H,8-19H2,1-6H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
InChIKeyHWAIKCHQQOQKDK-TWOCBBPNSA-N
XLogP6.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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Androstenediol
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Allylestrenol
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7-Dehydrocholesterol
CID 439423
25-Hydroxycholesterol
CID 65094

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 86304713) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is COCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HWAIKCHQQOQKDK-TWOCBBPNSA-N. The full InChI is InChI=1S/C29H50O3/c1-20(11-13-26(2,30)17-18-32-6)23-9-10-24-22-8-7-21-19-27(3,31)15-16-28(21,4)25(22)12-14-29(23,24)5/h7,20,22-25,30-31H,8-19H2,1-6H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 446.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 86304713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).