4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide

C27H45NO3 — CID 123366953

About 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide

4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide (PubChem CID 123366953) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide.

Molecular Properties

• Compound Name: 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide
• PubChem CID: 123366953
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide
• SMILES: CON(C)C(=O)CCC(C)C1CCC2C3CC=C4CC(C)(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H45NO3/c1-18(7-12-24(29)28(5)31-6)21-10-11-22-20-9-8-19-17-25(2,30)15-16-26(19,3)23(20)13-14-27(21,22)4/h8,18,20-23,30H,7,9-17H2,1-6H3
• InChIKey: IIDZLNCPOIXVFV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide?

The IUPAC name of 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide (CID 123366953) is 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide.

What is the SMILES notation for 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide?

The canonical SMILES for 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide is CON(C)C(=O)CCC(C)C1CCC2C3CC=C4CC(C)(O)CCC4(C)C3CCC12C.

What is the InChIKey of 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide?

The InChIKey is IIDZLNCPOIXVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-18(7-12-24(29)28(5)31-6)21-10-11-22-20-9-8-19-17-25(2,30)15-16-26(19,3)23(20)13-14-27(21,22)4/h8,18,20-23,30H,7,9-17H2,1-6H3.

What are the key properties of 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide?

4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide has a molecular weight of 431.66 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide is sourced from PubChem (CID 123366953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).