N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide

C23H35NO — CID 176525469

About N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide

N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide (PubChem CID 176525469) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide
• PubChem CID: 176525469
• Molecular Formula: C23H35NO
• Molecular Weight: 341.54 g/mol
• Exact Mass: 341.27
• IUPAC Name: N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)NC1CCCC2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C23H35NO/c1-4-7-21(25)24-20-10-5-8-16-11-12-17-18-9-6-14-22(18,2)15-13-19(17)23(16,20)3/h7,16-20H,1,5-6,8-15H2,2-3H3,(H,24,25)/t16?,17-,18-,19-,20?,22-,23-/m0/s1
• InChIKey: UCLNBNWXWBUJRH-SXUIBZKYSA-N
• XLogP: 5.25
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide?

The IUPAC name of N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide (CID 176525469) is N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide.

What is the SMILES notation for N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide?

The canonical SMILES for N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide is C=C=CC(=O)NC1CCCC2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C.

What is the InChIKey of N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide?

The InChIKey is UCLNBNWXWBUJRH-SXUIBZKYSA-N. The full InChI is InChI=1S/C23H35NO/c1-4-7-21(25)24-20-10-5-8-16-11-12-17-18-9-6-14-22(18,2)15-13-19(17)23(16,20)3/h7,16-20H,1,5-6,8-15H2,2-3H3,(H,24,25)/t16?,17-,18-,19-,20?,22-,23-/m0/s1.

What are the key properties of N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide?

N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide has a molecular weight of 341.54 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]buta-2,3-dienamide is sourced from PubChem (CID 176525469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).