lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide

C90H148BrLiN6O17 — CID 157135291

About lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide

lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide (PubChem CID 157135291) has the molecular formula C90H148BrLiN6O17 and a molecular weight of 1673.04 g/mol. Its IUPAC name is lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide.

Molecular Properties

• Compound Name: lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide
• PubChem CID: 157135291
• Molecular Formula: C90H148BrLiN6O17
• Molecular Weight: 1673.04 g/mol
• Exact Mass: 1671.02
• IUPAC Name: lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide
• SMILES: C.C.C.CCO.CCOC(=O)c1cnn(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.CCc1cn[nH]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.COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(=O)O)cn4)CC[C@@H]32)C1.O=C=O.[Li+].[OH-]
• InChI: InChI=1S/C29H44N2O5.C27H40N2O5.C23H37BrO3.C5H8N2.C2H6O.CO2.3CH4.Li.H2O/c1-5-36-26(33)19-15-30-31(16-19)17-25(32)24-9-8-22-21-7-6-20-14-29(34,18-35-4)13-12-27(20,2)23(21)10-11-28(22,24)3;1-25-10-11-27(33,16-34-3)12-18(25)4-5-19-20-6-7-22(26(20,2)9-8-21(19)25)23(30)15-29-14-17(13-28-29)24(31)32;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;1-2-5-3-6-7-4-5;1-2-3;2-1-3;;;;;/h15-16,20-24,34H,5-14,17-18H2,1-4H3;13-14,18-22,33H,4-12,15-16H2,1-3H3,(H,31,32);15-19,26H,4-14H2,1-3H3;3-4H,2H2,1H3,(H,6,7);3H,2H2,1H3;;3*1H4;;1H2/q;;;;;;;;;+1;/p-1/t20-,21-,22-,23-,24+,27-,28-,29+;18-,19-,20-,21-,22+,25-,26-,27+;15-,16-,17-,18-,19+,21-,22-,23+;;;;;;;;/m000......../s1
• InChIKey: AJOAAJQNBTVUPP-KKGWBNATSA-M
• XLogP: 12.96
• TPSA: 351.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1673.04
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide?

The IUPAC name of lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide (CID 157135291) is lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide.

What is the SMILES notation for lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide?

The canonical SMILES for lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide is C.C.C.CCO.CCOC(=O)c1cnn(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.CCc1cn[nH]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.COC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C(=O)O)cn4)CC[C@@H]32)C1.O=C=O.[Li+].[OH-].

What is the InChIKey of lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide?

The InChIKey is AJOAAJQNBTVUPP-KKGWBNATSA-M. The full InChI is InChI=1S/C29H44N2O5.C27H40N2O5.C23H37BrO3.C5H8N2.C2H6O.CO2.3CH4.Li.H2O/c1-5-36-26(33)19-15-30-31(16-19)17-25(32)24-9-8-22-21-7-6-20-14-29(34,18-35-4)13-12-27(20,2)23(21)10-11-28(22,24)3;1-25-10-11-27(33,16-34-3)12-18(25)4-5-19-20-6-7-22(26(20,2)9-8-21(19)25)23(30)15-29-14-17(13-28-29)24(31)32;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;1-2-5-3-6-7-4-5;1-2-3;2-1-3;;;;;/h15-16,20-24,34H,5-14,17-18H2,1-4H3;13-14,18-22,33H,4-12,15-16H2,1-3H3,(H,31,32);15-19,26H,4-14H2,1-3H3;3-4H,2H2,1H3,(H,6,7);3H,2H2,1H3;;3*1H4;;1H2/q;;;;;;;;;+1;/p-1/t20-,21-,22-,23-,24+,27-,28-,29+;18-,19-,20-,21-,22+,25-,26-,27+;15-,16-,17-,18-,19+,21-,22-,23+;;;;;;;;/m000......../s1.

What are the key properties of lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide?

lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide has a molecular weight of 1673.04 g/mol, XLogP of 12.96, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;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;carbon dioxide;ethanol;ethyl 1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylate;4-ethyl-1H-pyrazole;1-[2-[(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]-2-oxoethyl]pyrazole-4-carboxylic acid;methane;hydroxide is sourced from PubChem (CID 157135291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).