2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C23H37BrO2 — CID 123762353

About 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123762353) has the molecular formula C23H37BrO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 123762353
• Molecular Formula: C23H37BrO2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CCC1CCC2(CO)C(CCC3C4CCC(C(=O)CBr)C4(C)CCC32)C1
• InChI: InChI=1S/C23H37BrO2/c1-3-15-8-11-23(14-25)16(12-15)4-5-17-18-6-7-20(21(26)13-24)22(18,2)10-9-19(17)23/h15-20,25H,3-14H2,1-2H3
• InChIKey: WLPBNLGCRSDWCP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.61
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 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 123762353) is 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CCC1CCC2(CO)C(CCC3C4CCC(C(=O)CBr)C4(C)CCC32)C1.

What is the InChIKey of 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is WLPBNLGCRSDWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO2/c1-3-15-8-11-23(14-25)16(12-15)4-5-17-18-6-7-20(21(26)13-24)22(18,2)10-9-19(17)23/h15-20,25H,3-14H2,1-2H3.

What are the key properties of 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 425.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[3-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123762353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).