benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate

C34H50BrNO5 — CID 54313220

About benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate

benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate (PubChem CID 54313220) has the molecular formula C34H50BrNO5 and a molecular weight of 632.68 g/mol. Its IUPAC name is benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate
• PubChem CID: 54313220
• Molecular Formula: C34H50BrNO5
• Molecular Weight: 632.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate
• SMILES: C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NCCBr)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C34H50BrNO5/c1-22(9-14-31(38)40-21-23-7-5-4-6-8-23)27-12-13-28-26-11-10-24-19-25(41-32(39)36-18-17-35)15-16-33(24,2)29(26)20-30(37)34(27,28)3/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,39)/t22-,24-,25-,26+,27-,28+,29+,30+,33+,34-/m1/s1
• InChIKey: SMIQITULXRXRJK-JPEMHBERSA-N
• XLogP: 7.27
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	7.27
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 benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate?

The IUPAC name of benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate (CID 54313220) is benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate.

What is the SMILES notation for benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate?

The canonical SMILES for benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate is C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NCCBr)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate?

The InChIKey is SMIQITULXRXRJK-JPEMHBERSA-N. The full InChI is InChI=1S/C34H50BrNO5/c1-22(9-14-31(38)40-21-23-7-5-4-6-8-23)27-12-13-28-26-11-10-24-19-25(41-32(39)36-18-17-35)15-16-33(24,2)29(26)20-30(37)34(27,28)3/h4-8,22,24-30,37H,9-21H2,1-3H3,(H,36,39)/t22-,24-,25-,26+,27-,28+,29+,30+,33+,34-/m1/s1.

What are the key properties of benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate?

benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate has a molecular weight of 632.68 g/mol, XLogP of 7.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-(2-bromoethylcarbamoyloxy)-12-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]pentanoate is sourced from PubChem (CID 54313220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).