5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal

C32H41NO3 — CID 176554429

About 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal

5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal (PubChem CID 176554429) has the molecular formula C32H41NO3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal.

Molecular Properties

• Compound Name: 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal
• PubChem CID: 176554429
• Molecular Formula: C32H41NO3
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.31
• IUPAC Name: 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal
• SMILES: CC(=O)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)CCCCC=O)cc3)CC12C
• InChI: InChI=1S/C32H41NO3/c1-21(35)29-15-16-30-27-13-9-23-19-25(36)12-14-26(23)31(27)28(20-32(29,30)2)22-7-10-24(11-8-22)33(3)17-5-4-6-18-34/h7-8,10-11,18-19,27-30H,4-6,9,12-17,20H2,1-3H3
• InChIKey: WCVXGKGTCVLSKE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal?

The IUPAC name of 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal (CID 176554429) is 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal.

What is the SMILES notation for 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal?

The canonical SMILES for 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal is CC(=O)C1CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)CCCCC=O)cc3)CC12C.

What is the InChIKey of 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal?

The InChIKey is WCVXGKGTCVLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO3/c1-21(35)29-15-16-30-27-13-9-23-19-25(36)12-14-26(23)31(27)28(20-32(29,30)2)22-7-10-24(11-8-22)33(3)17-5-4-6-18-34/h7-8,10-11,18-19,27-30H,4-6,9,12-17,20H2,1-3H3.

What are the key properties of 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal?

5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal has a molecular weight of 487.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal is sourced from PubChem (CID 176554429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).