dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate

C53H92BrF2K2N3O8 — CID 158741760

About dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate

dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate (PubChem CID 158741760) has the molecular formula C53H92BrF2K2N3O8 and a molecular weight of 1095.43 g/mol. Its IUPAC name is dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate.

Molecular Properties

• Compound Name: dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate
• PubChem CID: 158741760
• Molecular Formula: C53H92BrF2K2N3O8
• Molecular Weight: 1095.43 g/mol
• Exact Mass: 1093.53
• IUPAC Name: dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate
• SMILES: C.C.C1COCCN1.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.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)CN1CCNCC1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C25H41FN2O2.C21H32BrFO2.C4H9NO.CH2O3.2CH4.2K.H/c1-24-8-6-19-18-7-9-25(30,16-26)14-17(18)2-3-20(19)21(24)4-5-22(24)23(29)15-28-12-10-27-11-13-28;1-20-8-6-15-14-7-9-21(25,12-23)10-13(14)2-3-16(15)17(20)4-5-18(20)19(24)11-22;1-3-6-4-2-5-1;2-1-4-3;;;;;/h17-22,27,30H,2-16H2,1H3;13-18,25H,2-12H2,1H3;5H,1-4H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1/t17-,18+,19-,20-,21+,22-,24+,25-;13-,14+,15-,16-,17+,18-,20+,21-;;;;;;;/m11......./s1
• InChIKey: SGTCDLIDDMBZGS-RJKRYAFNSA-M
• XLogP: 1.78
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.43
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate?

The IUPAC name of dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate (CID 158741760) is dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate.

What is the SMILES notation for dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate?

The canonical SMILES for dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate is C.C.C1COCCN1.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.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)CN1CCNCC1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate?

The InChIKey is SGTCDLIDDMBZGS-RJKRYAFNSA-M. The full InChI is InChI=1S/C25H41FN2O2.C21H32BrFO2.C4H9NO.CH2O3.2CH4.2K.H/c1-24-8-6-19-18-7-9-25(30,16-26)14-17(18)2-3-20(19)21(24)4-5-22(24)23(29)15-28-12-10-27-11-13-28;1-20-8-6-15-14-7-9-21(25,12-23)10-13(14)2-3-16(15)17(20)4-5-18(20)19(24)11-22;1-3-6-4-2-5-1;2-1-4-3;;;;;/h17-22,27,30H,2-16H2,1H3;13-18,25H,2-12H2,1H3;5H,1-4H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1/t17-,18+,19-,20-,21+,22-,24+,25-;13-,14+,15-,16-,17+,18-,20+,21-;;;;;;;/m11......./s1.

What are the key properties of dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate?

dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate has a molecular weight of 1095.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;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;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]-2-piperazin-1-ylethanone;hydride;methane;morpholine;oxido formate is sourced from PubChem (CID 158741760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).