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

C23H37BrO2 — CID 145443321

About 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 145443321) has the molecular formula C23H37BrO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 145443321
• Molecular Formula: C23H37BrO2
• Molecular Weight: 425.45 g/mol
• Exact Mass: 424.20
• IUPAC Name: 2-bromo-1-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: COC1CC2CC(C)CCC2(C)C2CCC3(C)C(C(=O)CBr)CCC3C12
• InChI: InChI=1S/C23H37BrO2/c1-14-7-9-22(2)15(11-14)12-20(26-4)21-17-6-5-16(19(25)13-24)23(17,3)10-8-18(21)22/h14-18,20-21H,5-13H2,1-4H3
• InChIKey: QZWSSDOREPFRRD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.87
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-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 145443321) is 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is COC1CC2CC(C)CCC2(C)C2CCC3(C)C(C(=O)CBr)CCC3C12.

What is the InChIKey of 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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 QZWSSDOREPFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO2/c1-14-7-9-22(2)15(11-14)12-20(26-4)21-17-6-5-16(19(25)13-24)23(17,3)10-8-18(21)22/h14-18,20-21H,5-13H2,1-4H3.

What are the key properties of 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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-(7-methoxy-3,10,13-trimethyl-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 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(7-methoxy-3,10,13-trimethyl-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 145443321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).