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

C23H37BrO2 — CID 123432268

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

2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123432268) has the molecular formula C23H37BrO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 123432268
• Molecular Formula: C23H37BrO2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CCC1(OC)CCC2C(CCC3C2CCC2(C)C(C(=O)CBr)CCC32)C1
• InChI: InChI=1S/C23H37BrO2/c1-4-23(26-3)12-10-16-15(13-23)5-6-18-17(16)9-11-22(2)19(18)7-8-20(22)21(25)14-24/h15-20H,4-14H2,1-3H3
• InChIKey: HHKKSYFUBQTZJB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 26.30 Ų
• 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	6.01
H-Bond Donors ≤ 5	0
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-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The IUPAC name of 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 123432268) is 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

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

The canonical SMILES for 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CCC1(OC)CCC2C(CCC3C2CCC2(C)C(C(=O)CBr)CCC32)C1.

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

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

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

2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 425.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(3-ethyl-3-methoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123432268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).