1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H40O2 — CID 118424283

About 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 118424283) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 118424283
• Molecular Formula: C29H40O2
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.30
• IUPAC Name: 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OCc5ccc(C)cc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H40O2/c1-19-5-7-21(8-6-19)18-31-23-13-15-28(3)22(17-23)9-10-24-26-12-11-25(20(2)30)29(26,4)16-14-27(24)28/h5-9,23-27H,10-18H2,1-4H3/t23-,24?,25+,26?,27?,28-,29+/m0/s1
• InChIKey: DVZGYKNYWKDQQR-PYIKZNRKSA-N
• XLogP: 7.05
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 118424283) is 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OCc5ccc(C)cc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is DVZGYKNYWKDQQR-PYIKZNRKSA-N. The full InChI is InChI=1S/C29H40O2/c1-19-5-7-21(8-6-19)18-31-23-13-15-28(3)22(17-23)9-10-24-26-12-11-25(20(2)30)29(26,4)16-14-27(24)28/h5-9,23-27H,10-18H2,1-4H3/t23-,24?,25+,26?,27?,28-,29+/m0/s1.

What are the key properties of 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 420.64 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 118424283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).