dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate

C84H139BrK2N6O13S3 — CID 158368336

About dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate

dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate (PubChem CID 158368336) has the molecular formula C84H139BrK2N6O13S3 and a molecular weight of 1695.37 g/mol. Its IUPAC name is dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate
• PubChem CID: 158368336
• Molecular Formula: C84H139BrK2N6O13S3
• Molecular Weight: 1695.37 g/mol
• Exact Mass: 1692.80
• IUPAC Name: dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate
• SMILES: C.C.C.COC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(S(C)=O)cn4)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(SC)cn4)[C@@]3(C)CC[C@@H]12.CSc1cn[nH]c1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H42N2O4S.C27H42N2O3S.C22H35BrO3.C4H6N2S.CH2O3.3CH4.2K.H/c1-25(31)11-12-27(17-33-3)18(13-25)5-6-20-21-7-8-23(26(21,2)10-9-22(20)27)24(30)16-29-15-19(14-28-29)34(4)32;1-25(31)11-12-27(17-32-3)18(13-25)5-6-20-21-7-8-23(26(21,2)10-9-22(20)27)24(30)16-29-15-19(33-4)14-28-29;1-21-9-8-18-16(17(21)5-6-19(21)20(25)12-23)4-3-14-11-15(24)7-10-22(14,18)13-26-2;1-7-4-2-5-6-3-4;2-1-4-3;;;;;;/h14-15,18,20-23,31H,5-13,16-17H2,1-4H3;14-15,18,20-23,31H,5-13,16-17H2,1-4H3;14-19,24H,3-13H2,1-2H3;2-3H,1H3,(H,5,6);1,3H;3*1H4;;;/q;;;;;;;;2*+1;-1/p-1/t18-,20-,21-,22-,23+,25+,26-,27+,34?;18-,20-,21-,22-,23+,25+,26-,27+;14-,15+,16-,17-,18-,19+,21-,22+;;;;;;;;/m000......../s1
• InChIKey: YHWOTUJEWPBUMF-DWOKTUIISA-M
• XLogP: 9.63
• TPSA: 270.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.37
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate?

The IUPAC name of dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate (CID 158368336) is dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate.

What is the SMILES notation for dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate?

The canonical SMILES for dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate is C.C.C.COC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(S(C)=O)cn4)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc(SC)cn4)[C@@]3(C)CC[C@@H]12.CSc1cn[nH]c1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate?

The InChIKey is YHWOTUJEWPBUMF-DWOKTUIISA-M. The full InChI is InChI=1S/C27H42N2O4S.C27H42N2O3S.C22H35BrO3.C4H6N2S.CH2O3.3CH4.2K.H/c1-25(31)11-12-27(17-33-3)18(13-25)5-6-20-21-7-8-23(26(21,2)10-9-22(20)27)24(30)16-29-15-19(14-28-29)34(4)32;1-25(31)11-12-27(17-32-3)18(13-25)5-6-20-21-7-8-23(26(21,2)10-9-22(20)27)24(30)16-29-15-19(33-4)14-28-29;1-21-9-8-18-16(17(21)5-6-19(21)20(25)12-23)4-3-14-11-15(24)7-10-22(14,18)13-26-2;1-7-4-2-5-6-3-4;2-1-4-3;;;;;;/h14-15,18,20-23,31H,5-13,16-17H2,1-4H3;14-15,18,20-23,31H,5-13,16-17H2,1-4H3;14-19,24H,3-13H2,1-2H3;2-3H,1H3,(H,5,6);1,3H;3*1H4;;;/q;;;;;;;;2*+1;-1/p-1/t18-,20-,21-,22-,23+,25+,26-,27+,34?;18-,20-,21-,22-,23+,25+,26-,27+;14-,15+,16-,17-,18-,19+,21-,22+;;;;;;;;/m000......../s1.

What are the key properties of dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate?

dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate has a molecular weight of 1695.37 g/mol, XLogP of 9.63, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfanylpyrazol-1-yl)ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylsulfinylpyrazol-1-yl)ethanone;methane;4-methylsulfanyl-1H-pyrazole;oxido formate is sourced from PubChem (CID 158368336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).