N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide

C27H45NO2 — CID 155719832

About N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide

N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide (PubChem CID 155719832) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
• PubChem CID: 155719832
• Molecular Formula: C27H45NO2
• Molecular Weight: 415.66 g/mol
• Exact Mass: 415.35
• IUPAC Name: N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide
• SMILES: CC(C)(C)NC(=O)CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H45NO2/c1-25(2,3)28-24(30)8-6-7-18-10-12-22-21-11-9-19-17-20(29)13-15-27(19,5)23(21)14-16-26(18,22)4/h9,18,20-23,29H,6-8,10-17H2,1-5H3,(H,28,30)
• InChIKey: KQEFPWXLXKTPQU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide?

The IUPAC name of N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide (CID 155719832) is N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide.

What is the SMILES notation for N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide?

The canonical SMILES for N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide is CC(C)(C)NC(=O)CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide?

The InChIKey is KQEFPWXLXKTPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-25(2,3)28-24(30)8-6-7-18-10-12-22-21-11-9-19-17-20(29)13-15-27(19,5)23(21)14-16-26(18,22)4/h9,18,20-23,29H,6-8,10-17H2,1-5H3,(H,28,30).

What are the key properties of N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide?

N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide has a molecular weight of 415.66 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide is sourced from PubChem (CID 155719832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).