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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole

C51H76BrF2K2N3O7S3 — CID 157405709

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole (PubChem CID 157405709) has the molecular formula C51H76BrF2K2N3O7S3 and a molecular weight of 1135.48 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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole.

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole
• PubChem CID: 157405709
• Molecular Formula: C51H76BrF2K2N3O7S3
• Molecular Weight: 1135.48 g/mol
• Exact Mass: 1133.33
• 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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole
• SMILES: C1=CCN=C1.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)Cn1cccn1.O=CO[O-].S=C(S)S.[H-].[K+].[K+]
• InChI: InChI=1S/C24H35FN2O2.C21H32BrFO2.C4H5N.CH2O3.CH2S3.2K.H/c1-23-9-7-18-17-8-10-24(29,15-25)13-16(17)3-4-19(18)20(23)5-6-21(23)22(28)14-27-12-2-11-26-27;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;1-2-4-5-3-1;2-1-4-3;2-1(3)4;;;/h2,11-12,16-21,29H,3-10,13-15H2,1H3;13-18,25H,2-12H2,1H3;1-3H,4H2;1,3H;(H2,2,3,4);;;/q;;;;;2*+1;-1/p-1/t16-,17+,18-,19-,20+,21-,23+,24-;13-,14+,15-,16-,17+,18-,20+,21-;;;;;;/m11....../s1
• InChIKey: KDIGMINYMGGQQJ-BZJRQKDFSA-M
• XLogP: 3.65
• TPSA: 154.14 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	1135.48
LogP ≤ 5	3.65
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'}, {'alert_name': 'Thiocarbonyl_group', '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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole?

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole (CID 157405709) 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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole.

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole?

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole is C1=CCN=C1.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)Cn1cccn1.O=CO[O-].S=C(S)S.[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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole?

The InChIKey is KDIGMINYMGGQQJ-BZJRQKDFSA-M. The full InChI is InChI=1S/C24H35FN2O2.C21H32BrFO2.C4H5N.CH2O3.CH2S3.2K.H/c1-23-9-7-18-17-8-10-24(29,15-25)13-16(17)3-4-19(18)20(23)5-6-21(23)22(28)14-27-12-2-11-26-27;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;1-2-4-5-3-1;2-1-4-3;2-1(3)4;;;/h2,11-12,16-21,29H,3-10,13-15H2,1H3;13-18,25H,2-12H2,1H3;1-3H,4H2;1,3H;(H2,2,3,4);;;/q;;;;;2*+1;-1/p-1/t16-,17+,18-,19-,20+,21-,23+,24-;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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole?

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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole has a molecular weight of 1135.48 g/mol, XLogP of 3.65, 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;carbonotrithioic acid;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-pyrazol-1-ylethanone;hydride;oxido formate;2H-pyrrole is sourced from PubChem (CID 157405709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).