N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane

C29H50ClNO2 — CID 142025722

About N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane

N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane (PubChem CID 142025722) has the molecular formula C29H50ClNO2 and a molecular weight of 480.18 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane.

Molecular Properties

• Compound Name: N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane
• PubChem CID: 142025722
• Molecular Formula: C29H50ClNO2
• Molecular Weight: 480.18 g/mol
• Exact Mass: 479.35
• IUPAC Name: N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane
• SMILES: CC(CCC(=O)NCCCl)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C.CCC
• InChI: InChI=1S/C26H42ClNO2.C3H8/c1-17(4-9-24(30)28-15-14-27)21-7-8-22-20-6-5-18-16-19(29)10-12-25(18,2)23(20)11-13-26(21,22)3;1-3-2/h17-18,20-23H,4-16H2,1-3H3,(H,28,30);3H2,1-2H3
• InChIKey: ZDGIEDLHUWTXBD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.18
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane?

The IUPAC name of N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane (CID 142025722) is N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane.

What is the SMILES notation for N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane?

The canonical SMILES for N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane is CC(CCC(=O)NCCCl)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C.CCC.

What is the InChIKey of N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane?

The InChIKey is ZDGIEDLHUWTXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClNO2.C3H8/c1-17(4-9-24(30)28-15-14-27)21-7-8-22-20-6-5-18-16-19(29)10-12-25(18,2)23(20)11-13-26(21,22)3;1-3-2/h17-18,20-23H,4-16H2,1-3H3,(H,28,30);3H2,1-2H3.

What are the key properties of N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane?

N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane has a molecular weight of 480.18 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloroethyl)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanamide;propane is sourced from PubChem (CID 142025722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).