(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C32H53Cl2NO5 — CID 14275883

About (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 14275883) has the molecular formula C32H53Cl2NO5 and a molecular weight of 602.68 g/mol. Its IUPAC name is (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 14275883
• Molecular Formula: C32H53Cl2NO5
• Molecular Weight: 602.68 g/mol
• Exact Mass: 601.33
• IUPAC Name: (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CCCN(CCCl)CCCl)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H53Cl2NO5/c1-21(6-9-28(37)38)24-7-8-25-30-26(11-13-32(24,25)3)31(2)12-10-23(19-22(31)20-27(30)36)40-29(39)5-4-16-35(17-14-33)18-15-34/h21-27,30,36H,4-20H2,1-3H3,(H,37,38)/t21-,22?,23-,24-,25+,26+,27-,30+,31+,32-/m1/s1
• InChIKey: UXICDCWIXAGCRG-XLJHDXGOSA-N
• XLogP: 6.59
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 14275883) is (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CCCN(CCCl)CCCl)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is UXICDCWIXAGCRG-XLJHDXGOSA-N. The full InChI is InChI=1S/C32H53Cl2NO5/c1-21(6-9-28(37)38)24-7-8-25-30-26(11-13-32(24,25)3)31(2)12-10-23(19-22(31)20-27(30)36)40-29(39)5-4-16-35(17-14-33)18-15-34/h21-27,30,36H,4-20H2,1-3H3,(H,37,38)/t21-,22?,23-,24-,25+,26+,27-,30+,31+,32-/m1/s1.

What are the key properties of (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 602.68 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-[4-[bis(2-chloroethyl)amino]butanoyloxy]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 14275883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).