1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C36H42O3 — CID 10673597

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H42O3/c1-24(37)30-15-16-31-29-14-13-28-23-36(39,22-21-34(28,2)32(29)18-19-35(30,31)3)20-17-25-9-11-27(12-10-25)33(38)26-7-5-4-6-8-26/h4-12,28-32,39H,13-16,18-19,21-23H2,1-3H3/t28-,29+,30-,31+,32+,34+,35-,36-/m1/s1
InChIKeyVAINLEBGZMRDFZ-OEJVEXDDSA-N
MW522.73 g/mol
LogP7.25
Rot. Bonds3

About 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10673597) has the molecular formula C36H42O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10673597
Molecular FormulaC36H42O3
Molecular Weight522.73 g/mol
Exact Mass522.31
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H42O3/c1-24(37)30-15-16-31-29-14-13-28-23-36(39,22-21-34(28,2)32(29)18-19-35(30,31)3)20-17-25-9-11-27(12-10-25)33(38)26-7-5-4-6-8-26/h4-12,28-32,39H,13-16,18-19,21-23H2,1-3H3/t28-,29+,30-,31+,32+,34+,35-,36-/m1/s1
InChIKeyVAINLEBGZMRDFZ-OEJVEXDDSA-N
XLogP7.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10673597) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C(=O)c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VAINLEBGZMRDFZ-OEJVEXDDSA-N. The full InChI is InChI=1S/C36H42O3/c1-24(37)30-15-16-31-29-14-13-28-23-36(39,22-21-34(28,2)32(29)18-19-35(30,31)3)20-17-25-9-11-27(12-10-25)33(38)26-7-5-4-6-8-26/h4-12,28-32,39H,13-16,18-19,21-23H2,1-3H3/t28-,29+,30-,31+,32+,34+,35-,36-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 522.73 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).