(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H35ClO2 — CID 129304859

IUPAC(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Cl)cc3)C[C@@]21C
InChIInChI=1S/C30H35ClO2/c1-28(2,3)15-16-30(33)14-13-26-24-11-7-20-17-22(32)10-12-23(20)27(24)25(18-29(26,30)4)19-5-8-21(31)9-6-19/h5-6,8-9,17,24-26,33H,7,10-14,18H2,1-4H3/t24-,25+,26-,29-,30+/m0/s1
InChIKeyCGMOIWJRSMZYGY-HMWAHOBHSA-N
MW463.06 g/mol
LogP7.02
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304859) has the molecular formula C30H35ClO2 and a molecular weight of 463.06 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304859
Molecular FormulaC30H35ClO2
Molecular Weight463.06 g/mol
Exact Mass462.23
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Cl)cc3)C[C@@]21C
InChIInChI=1S/C30H35ClO2/c1-28(2,3)15-16-30(33)14-13-26-24-11-7-20-17-22(32)10-12-23(20)27(24)25(18-29(26,30)4)19-5-8-21(31)9-6-19/h5-6,8-9,17,24-26,33H,7,10-14,18H2,1-4H3/t24-,25+,26-,29-,30+/m0/s1
InChIKeyCGMOIWJRSMZYGY-HMWAHOBHSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304859) is (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(Cl)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CGMOIWJRSMZYGY-HMWAHOBHSA-N. The full InChI is InChI=1S/C30H35ClO2/c1-28(2,3)15-16-30(33)14-13-26-24-11-7-20-17-22(32)10-12-23(20)27(24)25(18-29(26,30)4)19-5-8-21(31)9-6-19/h5-6,8-9,17,24-26,33H,7,10-14,18H2,1-4H3/t24-,25+,26-,29-,30+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 463.06 g/mol, XLogP of 7.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).