2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H32BrFO2 — CID 170201756

About 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 170201756) has the molecular formula C22H32BrFO2 and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 170201756
• Molecular Formula: C22H32BrFO2
• Molecular Weight: 427.40 g/mol
• Exact Mass: 426.16
• IUPAC Name: 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(O)C1CCC2=C(F)C[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@H]2C1
• InChI: InChI=1S/C22H32BrFO2/c1-12(25)13-3-4-15-16(9-13)14-7-8-22(2)18(17(14)10-20(15)24)5-6-19(22)21(26)11-23/h12-14,16-19,25H,3-11H2,1-2H3/t12?,13?,14-,16-,17-,18+,19-,22+/m1/s1
• InChIKey: MPUHGRFCKACJNE-DPAVAREMSA-N
• XLogP: 5.43
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.40
LogP ≤ 5	5.43
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-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 170201756) is 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(O)C1CCC2=C(F)C[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@H]2C1.

What is the InChIKey of 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is MPUHGRFCKACJNE-DPAVAREMSA-N. The full InChI is InChI=1S/C22H32BrFO2/c1-12(25)13-3-4-15-16(9-13)14-7-8-22(2)18(17(14)10-20(15)24)5-6-19(22)21(26)11-23/h12-14,16-19,25H,3-11H2,1-2H3/t12?,13?,14-,16-,17-,18+,19-,22+/m1/s1.

What are the key properties of 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 427.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(8R,9S,10R,13S,14S,17S)-6-fluoro-2-(1-hydroxyethyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 170201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).