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

C23H35NO — CID 132508274

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

(3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 132508274) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
• PubChem CID: 132508274
• Molecular Formula: C23H35NO
• Molecular Weight: 341.54 g/mol
• Exact Mass: 341.27
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
• SMILES: C/C=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H35NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6-7,16-17,19-20H,8-14H2,1-5H3/b18-6+/t16-,17+,19-,20-,22-,23+/m0/s1
• InChIKey: HSBCWAZESHYYIQ-NUIQNRNUSA-N
• XLogP: 5.00
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one (CID 132508274) is (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one is C/C=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is HSBCWAZESHYYIQ-NUIQNRNUSA-N. The full InChI is InChI=1S/C23H35NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6-7,16-17,19-20H,8-14H2,1-5H3/b18-6+/t16-,17+,19-,20-,22-,23+/m0/s1.

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

(3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 341.54 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 132508274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).