N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide

C32H41NO4 — CID 11432089

About N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide

N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide (PubChem CID 11432089) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
• PubChem CID: 11432089
• Molecular Formula: C32H41NO4
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.30
• IUPAC Name: N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCCCC(=O)NCc4ccc(O)cc4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C32H41NO4/c1-32-17-16-27-26-15-13-25(37-2)18-22(26)10-14-28(27)31(32)23(19-29(32)35)6-4-3-5-7-30(36)33-20-21-8-11-24(34)12-9-21/h8-9,11-13,15,18,23,27-28,31,34H,3-7,10,14,16-17,19-20H2,1-2H3,(H,33,36)/t23-,27-,28-,31+,32-/m1/s1
• InChIKey: QCYZVGWFEFUFPX-TYVLPFHYSA-N
• XLogP: 6.32
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
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-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide?

The IUPAC name of N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide (CID 11432089) is N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide.

What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide?

The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide is COc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](CCCCCC(=O)NCc4ccc(O)cc4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide?

The InChIKey is QCYZVGWFEFUFPX-TYVLPFHYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-32-17-16-27-26-15-13-25(37-2)18-22(26)10-14-28(27)31(32)23(19-29(32)35)6-4-3-5-7-30(36)33-20-21-8-11-24(34)12-9-21/h8-9,11-13,15,18,23,27-28,31,34H,3-7,10,14,16-17,19-20H2,1-2H3,(H,33,36)/t23-,27-,28-,31+,32-/m1/s1.

What are the key properties of N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide?

N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide has a molecular weight of 503.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide is sourced from PubChem (CID 11432089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).