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

C23H32F3NO2 — CID 15838726

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

N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 15838726) has the molecular formula C23H32F3NO2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 15838726
• Molecular Formula: C23H32F3NO2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.24
• IUPAC Name: N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H32F3NO2/c1-13(28)17-6-7-18-16-5-4-14-12-15(27-20(29)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,27,29)/t15-,16-,17+,18-,19-,21-,22+/m0/s1
• InChIKey: YWDADMBNYFHDLM-KAFUMNDRSA-N
• XLogP: 5.20
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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 N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide (CID 15838726) is N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is YWDADMBNYFHDLM-KAFUMNDRSA-N. The full InChI is InChI=1S/C23H32F3NO2/c1-13(28)17-6-7-18-16-5-4-14-12-15(27-20(29)23(24,25)26)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,27,29)/t15-,16-,17+,18-,19-,21-,22+/m0/s1.

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

N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 411.51 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15838726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).