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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile

C55H82BrK2N5O7 — CID 167565072

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile (PubChem CID 167565072) has the molecular formula C55H82BrK2N5O7 and a molecular weight of 1083.39 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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile.

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile
• PubChem CID: 167565072
• Molecular Formula: C55H82BrK2N5O7
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1081.47
• 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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile
• 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#N)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.N#CC1=CCN=C1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C26H37N3O2.C22H35BrO2.C5H4N2.CH2O3.CH4.2K.H/c1-16-10-22(23(30)15-29-14-17(12-27)13-28-29)26(3)9-7-20-19-6-8-25(2,31)11-18(19)4-5-21(20)24(16)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;6-3-5-1-2-7-4-5;2-1-4-3;;;;/h13-14,16,18-22,24,31H,4-11,15H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,4H,2H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t16-,18-,19+,20-,21-,22-,24+,25-,26-;13-,14-,15+,16-,17-,18-,20+,21-,22-;;;;;;/m11....../s1
• InChIKey: SBCRUFXJFBGJBD-JDFIHOKJSA-M
• XLogP: 3.52
• TPSA: 201.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile?

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile (CID 167565072) 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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile.

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile?

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile 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#N)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.N#CC1=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;1-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile?

The InChIKey is SBCRUFXJFBGJBD-JDFIHOKJSA-M. The full InChI is InChI=1S/C26H37N3O2.C22H35BrO2.C5H4N2.CH2O3.CH4.2K.H/c1-16-10-22(23(30)15-29-14-17(12-27)13-28-29)26(3)9-7-20-19-6-8-25(2,31)11-18(19)4-5-21(20)24(16)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;6-3-5-1-2-7-4-5;2-1-4-3;;;;/h13-14,16,18-22,24,31H,4-11,15H2,1-3H3;13-18,20,25H,4-12H2,1-3H3;1,4H,2H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t16-,18-,19+,20-,21-,22-,24+,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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile?

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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile has a molecular weight of 1083.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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-[2-[(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-oxoethyl]pyrazole-4-carbonitrile;methane;oxido formate;2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 167565072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).