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

C23H37BrO — CID 118186239

About 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 118186239) has the molecular formula C23H37BrO and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 118186239
• Molecular Formula: C23H37BrO
• Molecular Weight: 409.45 g/mol
• Exact Mass: 408.20
• IUPAC Name: 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: C[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@@]2(C)C[C@@H]1C
• InChI: InChI=1S/C23H37BrO/c1-14-11-16-5-6-17-18-7-8-20(21(25)13-24)22(18,3)10-9-19(17)23(16,4)12-15(14)2/h14-20H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,20+,22-,23-/m0/s1
• InChIKey: ARVMPVRLTQQQHF-RYLPAHKGSA-N
• XLogP: 6.49
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 118186239) is 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@@]2(C)C[C@@H]1C.

What is the InChIKey of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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 ARVMPVRLTQQQHF-RYLPAHKGSA-N. The full InChI is InChI=1S/C23H37BrO/c1-14-11-16-5-6-17-18-7-8-20(21(25)13-24)22(18,3)10-9-19(17)23(16,4)12-15(14)2/h14-20H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,20+,22-,23-/m0/s1.

What are the key properties of 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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 409.45 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2,3,10,13-tetramethyl-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 118186239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).