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

C28H38O2 — CID 129162808

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

1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 129162808) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 129162808
• Molecular Formula: C28H38O2
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.29
• IUPAC Name: 1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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](OCc5ccccc5)CCC4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H38O2/c1-19(29)24-11-12-25-23-10-9-21-17-22(30-18-20-7-5-4-6-8-20)13-15-27(21,2)26(23)14-16-28(24,25)3/h4-9,22-26H,10-18H2,1-3H3/t22-,23?,24+,25?,26?,27?,28+/m0/s1
• InChIKey: SIJCZMVIAPDAIT-VGIHXSNHSA-N
• XLogP: 6.74
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.74
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,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 129162808) is 1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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](OCc5ccccc5)CCC4(C)C3CC[C@@]21C.

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

The InChIKey is SIJCZMVIAPDAIT-VGIHXSNHSA-N. The full InChI is InChI=1S/C28H38O2/c1-19(29)24-11-12-25-23-10-9-21-17-22(30-18-20-7-5-4-6-8-20)13-15-27(21,2)26(23)14-16-28(24,25)3/h4-9,22-26H,10-18H2,1-3H3/t22-,23?,24+,25?,26?,27?,28+/m0/s1.

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

1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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 406.61 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-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 129162808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).