(4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H37BrO3 — CID 125029774

About (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 125029774) has the molecular formula C24H37BrO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 125029774
• Molecular Formula: C24H37BrO3
• Molecular Weight: 453.46 g/mol
• Exact Mass: 452.19
• IUPAC Name: (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@@]21C
• InChI: InChI=1S/C24H37BrO3/c1-14(7-12-19(26)27)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(25)22(28)24(17,18)3/h14-18,20-21H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16+,17+,18-,20-,21+,23+,24-/m1/s1
• InChIKey: UBRJOFJFNRMMKB-OXGIFAMMSA-N
• XLogP: 6.09
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	6.09
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 (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 125029774) is (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3[C@H](Br)C(=O)[C@@]21C.

What is the InChIKey of (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is UBRJOFJFNRMMKB-OXGIFAMMSA-N. The full InChI is InChI=1S/C24H37BrO3/c1-14(7-12-19(26)27)17-10-11-18-16-9-8-15-6-4-5-13-23(15,2)20(16)21(25)22(28)24(17,18)3/h14-18,20-21H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16+,17+,18-,20-,21+,23+,24-/m1/s1.

What are the key properties of (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 453.46 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5S,8S,9S,10S,11S,13R,14R,17S)-11-bromo-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 125029774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).