5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide

C36H46N2O3 — CID 143047582

About 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide

5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide (PubChem CID 143047582) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide.

Molecular Properties

• Compound Name: 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide
• PubChem CID: 143047582
• Molecular Formula: C36H46N2O3
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.35
• IUPAC Name: 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide
• SMILES: COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCC(=O)NCCCc3c[nH]c4c(C)cccc34)C12
• InChI: InChI=1S/C36H46N2O3/c1-23-8-6-11-29-26(22-38-35(23)29)10-7-19-37-33(40)12-5-4-9-25-21-32(39)36(2)18-17-30-28-16-14-27(41-3)20-24(28)13-15-31(30)34(25)36/h6,8,11,14,16,20,22,25,30-31,34,38H,4-5,7,9-10,12-13,15,17-19,21H2,1-3H3,(H,37,40)
• InChIKey: GVKJMPOBPGQJKK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	7.45
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 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide?

The IUPAC name of 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide (CID 143047582) is 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide.

What is the SMILES notation for 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide?

The canonical SMILES for 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide is COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCC(=O)NCCCc3c[nH]c4c(C)cccc34)C12.

What is the InChIKey of 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide?

The InChIKey is GVKJMPOBPGQJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-23-8-6-11-29-26(22-38-35(23)29)10-7-19-37-33(40)12-5-4-9-25-21-32(39)36(2)18-17-30-28-16-14-27(41-3)20-24(28)13-15-31(30)34(25)36/h6,8,11,14,16,20,22,25,30-31,34,38H,4-5,7,9-10,12-13,15,17-19,21H2,1-3H3,(H,37,40).

What are the key properties of 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide?

5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide has a molecular weight of 554.78 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-[3-(7-methyl-1H-indol-3-yl)propyl]pentanamide is sourced from PubChem (CID 143047582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).