[17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C35H41BrO5 — CID 4167878

About [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 4167878) has the molecular formula C35H41BrO5 and a molecular weight of 621.61 g/mol. Its IUPAC name is [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 4167878
• Molecular Formula: C35H41BrO5
• Molecular Weight: 621.61 g/mol
• Exact Mass: 620.21
• IUPAC Name: [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(OC(=O)c1ccccc1)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3(Br)C(=O)CC12C
• InChI: InChI=1S/C35H41BrO5/c1-22(40-31(38)23-10-6-4-7-11-23)27-16-17-28-29-15-14-25-20-26(41-32(39)24-12-8-5-9-13-24)18-19-34(25,3)35(29,36)30(37)21-33(27,28)2/h4-13,22,25-29H,14-21H2,1-3H3
• InChIKey: LPWTUDWHHMCLMN-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
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 [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 4167878) is [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(OC(=O)c1ccccc1)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3(Br)C(=O)CC12C.

What is the InChIKey of [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is LPWTUDWHHMCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrO5/c1-22(40-31(38)23-10-6-4-7-11-23)27-16-17-28-29-15-14-25-20-26(41-32(39)24-12-8-5-9-13-24)18-19-34(25,3)35(29,36)30(37)21-33(27,28)2/h4-13,22,25-29H,14-21H2,1-3H3.

What are the key properties of [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 621.61 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(1-benzoyloxyethyl)-9-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 4167878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).