N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide

C32H43F9N2O3 — CID 129013073

About N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide

N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide (PubChem CID 129013073) has the molecular formula C32H43F9N2O3 and a molecular weight of 674.69 g/mol. Its IUPAC name is N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide
• PubChem CID: 129013073
• Molecular Formula: C32H43F9N2O3
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.31
• IUPAC Name: N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide
• SMILES: CCCCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2N(C)C(=O)CN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H43F9N2O3/c1-5-6-16-45-21-8-10-22-20(18-21)7-9-24-23(22)13-14-28(2)25(24)11-12-26(28)43(4)27(44)19-42(3)15-17-46-29(30(33,34)35,31(36,37)38)32(39,40)41/h8,10,18,23-26H,5-7,9,11-17,19H2,1-4H3/t23?,24?,25?,26-,28-/m0/s1
• InChIKey: SAJHPLMCGBXAJS-ASQPPMIUSA-N
• XLogP: 7.92
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide?

The IUPAC name of N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide (CID 129013073) is N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide.

What is the SMILES notation for N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide?

The canonical SMILES for N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide is CCCCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2N(C)C(=O)CN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide?

The InChIKey is SAJHPLMCGBXAJS-ASQPPMIUSA-N. The full InChI is InChI=1S/C32H43F9N2O3/c1-5-6-16-45-21-8-10-22-20(18-21)7-9-24-23(22)13-14-28(2)25(24)11-12-26(28)43(4)27(44)19-42(3)15-17-46-29(30(33,34)35,31(36,37)38)32(39,40)41/h8,10,18,23-26H,5-7,9,11-17,19H2,1-4H3/t23?,24?,25?,26-,28-/m0/s1.

What are the key properties of N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide?

N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide has a molecular weight of 674.69 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(13S,17S)-3-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 129013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).