(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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

C37H55Br2NO5 — CID 18631184

About (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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 18631184) has the molecular formula C37H55Br2NO5 and a molecular weight of 753.66 g/mol. Its IUPAC name is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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: 18631184
• Molecular Formula: C37H55Br2NO5
• Molecular Weight: 753.66 g/mol
• Exact Mass: 751.24
• IUPAC Name: (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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)CCc5cccc(N(CCBr)CCBr)c5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C37H55Br2NO5/c1-24(7-11-33(42)43)29-9-10-30-35-31(14-16-37(29,30)3)36(2)15-13-28(22-26(36)23-32(35)41)45-34(44)12-8-25-5-4-6-27(21-25)40(19-17-38)20-18-39/h4-6,21,24,26,28-32,35,41H,7-20,22-23H2,1-3H3,(H,42,43)/t24-,26?,28+,29-,30+,31+,32+,35+,36+,37-/m1/s1
• InChIKey: RNKKGMKZBCESJS-PEFSRWDBSA-N
• XLogP: 8.26
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.66
LogP ≤ 5	8.26
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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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 18631184) is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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)CCc5cccc(N(CCBr)CCBr)c5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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 RNKKGMKZBCESJS-PEFSRWDBSA-N. The full InChI is InChI=1S/C37H55Br2NO5/c1-24(7-11-33(42)43)29-9-10-30-35-31(14-16-37(29,30)3)36(2)15-13-28(22-26(36)23-32(35)41)45-34(44)12-8-25-5-4-6-27(21-25)40(19-17-38)20-18-39/h4-6,21,24,26,28-32,35,41H,7-20,22-23H2,1-3H3,(H,42,43)/t24-,26?,28+,29-,30+,31+,32+,35+,36+,37-/m1/s1.

What are the key properties of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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 753.66 g/mol, XLogP of 8.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-[3-[3-[bis(2-bromoethyl)amino]phenyl]propanoyloxy]-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 18631184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).