dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate

C50H74BrF3K2N2O8 — CID 157454613

About dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate

dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate (PubChem CID 157454613) has the molecular formula C50H74BrF3K2N2O8 and a molecular weight of 1046.24 g/mol. Its IUPAC name is dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate
• PubChem CID: 157454613
• Molecular Formula: C50H74BrF3K2N2O8
• Molecular Weight: 1046.24 g/mol
• Exact Mass: 1044.39
• IUPAC Name: dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate
• SMILES: C[C@@H]1C[C@H](C(=O)CBr)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.C[C@@H]1C[C@H](C(=O)COc2cnc(C(F)(F)F)nc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H37F3N2O3.C22H35BrO2.CH2O3.2K.H/c1-15-10-21(22(33)14-35-17-12-31-24(32-13-17)27(28,29)30)26(3)9-7-19-18-6-8-25(2,34)11-16(18)4-5-20(19)23(15)26;1-13-10-18(19(24)12-23)22(3)9-7-16-15-6-8-21(2,25)11-14(15)4-5-17(16)20(13)22;2-1-4-3;;;/h12-13,15-16,18-21,23,34H,4-11,14H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/t15-,16-,18+,19-,20-,21-,23+,25-,26-;13-,14-,15+,16-,17-,18-,20+,21-,22-;;;;/m11..../s1
• InChIKey: HBSBNWWUDWMWEP-YCQDHEGUSA-M
• XLogP: 3.48
• TPSA: 158.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1046.24
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate?

The IUPAC name of dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate (CID 157454613) is dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate.

What is the SMILES notation for dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate?

The canonical SMILES for dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate is C[C@@H]1C[C@H](C(=O)CBr)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.C[C@@H]1C[C@H](C(=O)COc2cnc(C(F)(F)F)nc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate?

The InChIKey is HBSBNWWUDWMWEP-YCQDHEGUSA-M. The full InChI is InChI=1S/C27H37F3N2O3.C22H35BrO2.CH2O3.2K.H/c1-15-10-21(22(33)14-35-17-12-31-24(32-13-17)27(28,29)30)26(3)9-7-19-18-6-8-25(2,34)11-16(18)4-5-20(19)23(15)26;1-13-10-18(19(24)12-23)22(3)9-7-16-15-6-8-21(2,25)11-14(15)4-5-17(16)20(13)22;2-1-4-3;;;/h12-13,15-16,18-21,23,34H,4-11,14H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,3H;;;/q;;;2*+1;-1/p-1/t15-,16-,18+,19-,20-,21-,23+,25-,26-;13-,14-,15+,16-,17-,18-,20+,21-,22-;;;;/m11..../s1.

What are the key properties of dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate?

dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate has a molecular weight of 1046.24 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromo-1-[(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]ethanone;hydride;1-[(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]-2-[2-(trifluoromethyl)pyrimidin-5-yl]oxyethanone;oxido formate is sourced from PubChem (CID 157454613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).