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

C22H35BrO2 — CID 155385205

About 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide

2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide (PubChem CID 155385205) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide.

Molecular Properties

• Compound Name: 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
• PubChem CID: 155385205
• Molecular Formula: C22H35BrO2
• Molecular Weight: 411.42 g/mol
• Exact Mass: 410.18
• IUPAC Name: 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide
• SMILES: C[C@@H]1C[C@@H](CC(=O)Br)[C@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12
• InChI: InChI=1S/C22H35BrO2/c1-13-10-15(11-19(23)24)22(3)9-7-17-16-6-8-21(2,25)12-14(16)4-5-18(17)20(13)22/h13-18,20,25H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
• InChIKey: BHWAFPAPDASOPK-SPXYNSTHSA-N
• XLogP: 5.56
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.42
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide?

The IUPAC name of 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide (CID 155385205) is 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide.

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

The canonical SMILES for 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide is C[C@@H]1C[C@@H](CC(=O)Br)[C@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.

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

The InChIKey is BHWAFPAPDASOPK-SPXYNSTHSA-N. The full InChI is InChI=1S/C22H35BrO2/c1-13-10-15(11-19(23)24)22(3)9-7-17-16-6-8-21(2,25)12-14(16)4-5-18(17)20(13)22/h13-18,20,25H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1.

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

2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide has a molecular weight of 411.42 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetyl bromide is sourced from PubChem (CID 155385205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).