N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide

C30H45NO3 — CID 56638386

About N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide

N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide (PubChem CID 56638386) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide.

Molecular Properties

• Compound Name: N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide
• PubChem CID: 56638386
• Molecular Formula: C30H45NO3
• Molecular Weight: 467.69 g/mol
• Exact Mass: 467.34
• IUPAC Name: N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide
• SMILES: CCCCNC(=O)CCCC=CCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
• InChI: InChI=1S/C30H45NO3/c1-3-4-18-31-28(34)11-9-7-5-6-8-10-21-19-22-20-23(32)12-13-24(22)25-16-17-30(2)26(29(21)25)14-15-27(30)33/h5-6,12-13,20-21,25-27,29,32-33H,3-4,7-11,14-19H2,1-2H3,(H,31,34)/t21?,25?,26?,27-,29?,30-/m0/s1
• InChIKey: LHQFJDVUCODYQG-QHNCPDBYSA-N
• XLogP: 6.26
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide?

The IUPAC name of N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide (CID 56638386) is N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide.

What is the SMILES notation for N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide?

The canonical SMILES for N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide is CCCCNC(=O)CCCC=CCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.

What is the InChIKey of N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide?

The InChIKey is LHQFJDVUCODYQG-QHNCPDBYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-3-4-18-31-28(34)11-9-7-5-6-8-10-21-19-22-20-23(32)12-13-24(22)25-16-17-30(2)26(29(21)25)14-15-27(30)33/h5-6,12-13,20-21,25-27,29,32-33H,3-4,7-11,14-19H2,1-2H3,(H,31,34)/t21?,25?,26?,27-,29?,30-/m0/s1.

What are the key properties of N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide?

N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide has a molecular weight of 467.69 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-8-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]oct-5-enamide is sourced from PubChem (CID 56638386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).