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

C23H37NO — CID 162909091

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

1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 162909091) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 162909091
• Molecular Formula: C23H37NO
• Molecular Weight: 343.56 g/mol
• Exact Mass: 343.29
• IUPAC Name: 1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C23H37NO/c1-15(25)19-8-9-20-18-7-6-16-14-17(24(4)5)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,17-21H,7-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+/m0/s1
• InChIKey: VNTGXCRNEJTLEX-NQNIXMJNSA-N
• XLogP: 5.08
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.56
LogP ≤ 5	5.08
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,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 162909091) is 1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is VNTGXCRNEJTLEX-NQNIXMJNSA-N. The full InChI is InChI=1S/C23H37NO/c1-15(25)19-8-9-20-18-7-6-16-14-17(24(4)5)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,17-21H,7-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+/m0/s1.

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

1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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 343.56 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8S,9S,10R,13S,14R,17R)-3-(dimethylamino)-10,13-dimethyl-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 162909091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).