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

C22H35BrO3 — CID 123716475

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

2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123716475) has the molecular formula C22H35BrO3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 123716475
• Molecular Formula: C22H35BrO3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 426.18
• IUPAC Name: 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COCC12CCC(C)(O)CC1CCC1C3CCC(C(=O)CBr)C3CCC12
• InChI: InChI=1S/C22H35BrO3/c1-21(25)9-10-22(13-26-2)14(11-21)3-4-17-15-5-6-18(20(24)12-23)16(15)7-8-19(17)22/h14-19,25H,3-13H2,1-2H3
• InChIKey: WTNKSKOICMWUSL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 123716475) is 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CCC(C)(O)CC1CCC1C3CCC(C(=O)CBr)C3CCC12.

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

The InChIKey is WTNKSKOICMWUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO3/c1-21(25)9-10-22(13-26-2)14(11-21)3-4-17-15-5-6-18(20(24)12-23)16(15)7-8-19(17)22/h14-19,25H,3-13H2,1-2H3.

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

2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 427.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[3-hydroxy-10-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123716475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).