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

C58H95BrK2N4O11 — CID 162209397

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

dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate (PubChem CID 162209397) has the molecular formula C58H95BrK2N4O11 and a molecular weight of 1182.51 g/mol. Its IUPAC name is dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate
• PubChem CID: 162209397
• Molecular Formula: C58H95BrK2N4O11
• Molecular Weight: 1182.51 g/mol
• Exact Mass: 1180.55
• IUPAC Name: dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate
• SMILES: C.CCOc1cn[nH]c1.CCOc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(COC)CC[C@]5(C)[C@H]4CC[C@]23C)c1.COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C28H44N2O4.C23H37BrO3.C5H8N2O.CH2O3.CH4.2K.H/c1-5-34-20-15-29-30(16-20)17-25(31)24-9-8-22-21-7-6-19-14-28(32,18-33-4)13-12-26(19,2)23(21)10-11-27(22,24)3;1-21-10-11-23(26,14-27-3)12-15(21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)21;1-2-8-5-3-6-7-4-5;2-1-4-3;;;;/h15-16,19,21-24,32H,5-14,17-18H2,1-4H3;15-19,26H,4-14H2,1-3H3;3-4H,2H2,1H3,(H,6,7);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t19-,21-,22-,23-,24+,26-,27-,28+;15-,16-,17-,18-,19+,21-,22-,23+;;;;;;/m00....../s1
• InChIKey: RFEFHJGXKMWRFY-VDUPDSELSA-M
• XLogP: 3.87
• TPSA: 207.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.51
LogP ≤ 5	3.87
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,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate?

The IUPAC name of dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate (CID 162209397) is dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate.

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

The canonical SMILES for dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate is C.CCOc1cn[nH]c1.CCOc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(COC)CC[C@]5(C)[C@H]4CC[C@]23C)c1.COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.O=CO[O-].[H-].[K+].[K+].

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

The InChIKey is RFEFHJGXKMWRFY-VDUPDSELSA-M. The full InChI is InChI=1S/C28H44N2O4.C23H37BrO3.C5H8N2O.CH2O3.CH4.2K.H/c1-5-34-20-15-29-30(16-20)17-25(31)24-9-8-22-21-7-6-19-14-28(32,18-33-4)13-12-26(19,2)23(21)10-11-27(22,24)3;1-21-10-11-23(26,14-27-3)12-15(21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)21;1-2-8-5-3-6-7-4-5;2-1-4-3;;;;/h15-16,19,21-24,32H,5-14,17-18H2,1-4H3;15-19,26H,4-14H2,1-3H3;3-4H,2H2,1H3,(H,6,7);1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t19-,21-,22-,23-,24+,26-,27-,28+;15-,16-,17-,18-,19+,21-,22-,23+;;;;;;/m00....../s1.

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

dipotassium;2-bromo-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate has a molecular weight of 1182.51 g/mol, XLogP of 3.87, 14 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,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-ethoxy-1H-pyrazole;2-(4-ethoxypyrazol-1-yl)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;hydride;methane;oxido formate is sourced from PubChem (CID 162209397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).