N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide

C34H55NO3 — CID 10392116

About N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide

N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide (PubChem CID 10392116) has the molecular formula C34H55NO3 and a molecular weight of 525.82 g/mol. Its IUPAC name is N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide.

Molecular Properties

• Compound Name: N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
• PubChem CID: 10392116
• Molecular Formula: C34H55NO3
• Molecular Weight: 525.82 g/mol
• Exact Mass: 525.42
• IUPAC Name: N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide
• SMILES: CCCCN(C)C(=O)CCCCCCCCCCC1C[C@H](O)[C@@]2(C)CCC3c4ccc(O)cc4CCC3C12
• InChI: InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-26-24-31(37)34(2)21-20-29-28-19-17-27(36)23-25(28)16-18-30(29)33(26)34/h17,19,23,26,29-31,33,36-37H,4-16,18,20-22,24H2,1-3H3/t26?,29?,30?,31-,33?,34+/m0/s1
• InChIKey: UGGHRIHHSKDVFF-WZMGGHJUSA-N
• XLogP: 7.99
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide?

The IUPAC name of N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide (CID 10392116) is N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide.

What is the SMILES notation for N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide?

The canonical SMILES for N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCC1C[C@H](O)[C@@]2(C)CCC3c4ccc(O)cc4CCC3C12.

What is the InChIKey of N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide?

The InChIKey is UGGHRIHHSKDVFF-WZMGGHJUSA-N. The full InChI is InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-26-24-31(37)34(2)21-20-29-28-19-17-27(36)23-25(28)16-18-30(29)33(26)34/h17,19,23,26,29-31,33,36-37H,4-16,18,20-22,24H2,1-3H3/t26?,29?,30?,31-,33?,34+/m0/s1.

What are the key properties of N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide?

N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide has a molecular weight of 525.82 g/mol, XLogP of 7.99, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-11-[(13S,15S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-methylundecanamide is sourced from PubChem (CID 10392116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).