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

C46H73BrF2O4S2 — CID 159449567

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

2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione (PubChem CID 159449567) has the molecular formula C46H73BrF2O4S2 and a molecular weight of 874.13 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione
• PubChem CID: 159449567
• Molecular Formula: C46H73BrF2O4S2
• Molecular Weight: 874.13 g/mol
• Exact Mass: 872.42
• IUPAC Name: 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.CC(C)=S.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CBr.[2H]C([2H])=S
• InChI: InChI=1S/C21H32BrFO2.C21H33FO2.C3H6S.CH2S/c1-20-8-6-15-14-7-9-21(25,12-23)10-13(14)2-3-16(15)17(20)4-5-18(20)19(24)11-22;1-13(23)18-5-6-19-17-4-3-14-11-21(24,12-22)10-8-15(14)16(17)7-9-20(18,19)2;1-3(2)4;1-2/h13-18,25H,2-12H2,1H3;14-19,24H,3-12H2,1-2H3;1-2H3;1H2/t13-,14+,15-,16-,17+,18-,20+,21-;14-,15+,16-,17-,18-,19+,20-,21-;;/m11../s1/i;;;1D2
• InChIKey: LTESISKITALKAE-HMCRKAAFSA-N
• XLogP: 11.48
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione?

The IUPAC name of 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione (CID 159449567) is 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione.

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

The canonical SMILES for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.CC(C)=S.C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CF)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CBr.[2H]C([2H])=S.

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

The InChIKey is LTESISKITALKAE-HMCRKAAFSA-N. The full InChI is InChI=1S/C21H32BrFO2.C21H33FO2.C3H6S.CH2S/c1-20-8-6-15-14-7-9-21(25,12-23)10-13(14)2-3-16(15)17(20)4-5-18(20)19(24)11-22;1-13(23)18-5-6-19-17-4-3-14-11-21(24,12-22)10-8-15(14)16(17)7-9-20(18,19)2;1-3(2)4;1-2/h13-18,25H,2-12H2,1H3;14-19,24H,3-12H2,1-2H3;1-2H3;1H2/t13-,14+,15-,16-,17+,18-,20+,21-;14-,15+,16-,17-,18-,19+,20-,21-;;/m11../s1/i;;;1D2.

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

2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione has a molecular weight of 874.13 g/mol, XLogP of 11.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;dideuteriomethanethione;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;propane-2-thione is sourced from PubChem (CID 159449567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).