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

C29H34O4 — CID 57268659

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

(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57268659) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-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,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57268659
• Molecular Formula: C29H34O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C=CCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C29H34O4/c1-18(31)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28,33)13-3-15-30)24-10-8-21-16-22(32)9-11-23(21)27(24)25/h3-7,13,16,24-26,30,33H,8-12,14-15,17H2,1-2H3/t24-,25+,26-,28-,29-/m0/s1
• InChIKey: QRFXQUJABMFXNM-GCNJZUOMSA-N
• XLogP: 5.07
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-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,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57268659) is (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-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,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-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,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C=CCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is QRFXQUJABMFXNM-GCNJZUOMSA-N. The full InChI is InChI=1S/C29H34O4/c1-18(31)19-4-6-20(7-5-19)25-17-28(2)26(12-14-29(28,33)13-3-15-30)24-10-8-21-16-22(32)9-11-23(21)27(24)25/h3-7,13,16,24-26,30,33H,8-12,14-15,17H2,1-2H3/t24-,25+,26-,28-,29-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 446.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57268659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).