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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole

C81H119BrF9K2N5O9 — CID 167535443

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole (PubChem CID 167535443) has the molecular formula C81H119BrF9K2N5O9 and a molecular weight of 1635.95 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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole.

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole
• PubChem CID: 167535443
• Molecular Formula: C81H119BrF9K2N5O9
• Molecular Weight: 1635.95 g/mol
• Exact Mass: 1633.73
• 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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole
• SMILES: C.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)Cn2cc(C(F)(F)F)cn2)[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)Cn2cc(C(F)(F)F)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.FC(F)(F)C1=CCN=C1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/2C26H37F3N2O2.C22H35BrO2.C5H4F3N.CH2O3.CH4.2K.H/c2*1-15-10-21(22(32)14-31-13-17(12-30-31)26(27,28)29)25(3)9-7-19-18-6-8-24(2,33)11-16(18)4-5-20(19)23(15)25;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;6-5(7,8)4-1-2-9-3-4;2-1-4-3;;;;/h2*12-13,15-16,18-21,23,33H,4-11,14H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,3H,2H2;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/t2*15-,16-,18+,19-,20-,21-,23+,24-,25-;13-,14-,15+,16-,17-,18-,20+,21-,22-;;;;;;/m111....../s1
• InChIKey: KKHJLOXFAWFZIF-JPRQNSIOSA-M
• XLogP: 11.44
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.95
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole?

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole (CID 167535443) 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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole.

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole?

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole is C.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)Cn2cc(C(F)(F)F)cn2)[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)Cn2cc(C(F)(F)F)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.FC(F)(F)C1=CCN=C1.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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole?

The InChIKey is KKHJLOXFAWFZIF-JPRQNSIOSA-M. The full InChI is InChI=1S/2C26H37F3N2O2.C22H35BrO2.C5H4F3N.CH2O3.CH4.2K.H/c2*1-15-10-21(22(32)14-31-13-17(12-30-31)26(27,28)29)25(3)9-7-19-18-6-8-24(2,33)11-16(18)4-5-20(19)23(15)25;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;6-5(7,8)4-1-2-9-3-4;2-1-4-3;;;;/h2*12-13,15-16,18-21,23,33H,4-11,14H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,3H,2H2;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1/t2*15-,16-,18+,19-,20-,21-,23+,24-,25-;13-,14-,15+,16-,17-,18-,20+,21-,22-;;;;;;/m111....../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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole?

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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole has a molecular weight of 1635.95 g/mol, XLogP of 11.44, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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;bis(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-[4-(trifluoromethyl)pyrazol-1-yl]ethanone);methane;oxido formate;4-(trifluoromethyl)-2H-pyrrole is sourced from PubChem (CID 167535443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).