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

C34H44O2 — CID 129304787

IUPAC(8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@@H](C)[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H44O2/c1-21(2)23-8-10-24(11-9-23)29-20-33(7)30(18-22(3)34(33,36)17-16-32(4,5)6)28-14-12-25-19-26(35)13-15-27(25)31(28)29/h8-11,19,21-22,28-30,36H,12-15,18,20H2,1-7H3/t22-,28+,29-,30+,33+,34+/m1/s1
InChIKeyOVCCPXAQTKKBEZ-RPYRZRHVSA-N
MW484.72 g/mol
LogP7.74
Rot. Bonds2

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

(8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304787) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304787
Molecular FormulaC34H44O2
Molecular Weight484.72 g/mol
Exact Mass484.33
IUPAC Name(8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@@H](C)[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H44O2/c1-21(2)23-8-10-24(11-9-23)29-20-33(7)30(18-22(3)34(33,36)17-16-32(4,5)6)28-14-12-25-19-26(35)13-15-27(25)31(28)29/h8-11,19,21-22,28-30,36H,12-15,18,20H2,1-7H3/t22-,28+,29-,30+,33+,34+/m1/s1
InChIKeyOVCCPXAQTKKBEZ-RPYRZRHVSA-N
XLogP7.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.74
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,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-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,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304787) is (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-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,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@@H](C)[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OVCCPXAQTKKBEZ-RPYRZRHVSA-N. The full InChI is InChI=1S/C34H44O2/c1-21(2)23-8-10-24(11-9-23)29-20-33(7)30(18-22(3)34(33,36)17-16-32(4,5)6)28-14-12-25-19-26(35)13-15-27(25)31(28)29/h8-11,19,21-22,28-30,36H,12-15,18,20H2,1-7H3/t22-,28+,29-,30+,33+,34+/m1/s1.
What are the key properties of (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 484.72 g/mol, XLogP of 7.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,16R,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13,16-dimethyl-11-(4-propan-2-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).