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

C34H55NO3 — CID 118525844

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

N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (PubChem CID 118525844) has the molecular formula C34H55NO3 and a molecular weight of 525.82 g/mol. Its IUPAC name is N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

Molecular Properties

• Compound Name: N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
• PubChem CID: 118525844
• Molecular Formula: C34H55NO3
• Molecular Weight: 525.82 g/mol
• Exact Mass: 525.42
• IUPAC Name: N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
• SMILES: CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@]3(C)C(O)CCC3C12
• InChI: InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25?,29?,30?,31?,33?,34-/m0/s1
• InChIKey: BVVFOLSZMQVDKV-LWCIKCFBSA-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-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?

The IUPAC name of N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (CID 118525844) is N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

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

The canonical SMILES for N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@]3(C)C(O)CCC3C12.

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

The InChIKey is BVVFOLSZMQVDKV-LWCIKCFBSA-N. The full InChI is InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25?,29?,30?,31?,33?,34-/m0/s1.

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

N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is sourced from PubChem (CID 118525844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).