lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane

C65H99BrLiNO7 — CID 159075745

About lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane

lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane (PubChem CID 159075745) has the molecular formula C65H99BrLiNO7 and a molecular weight of 1093.35 g/mol. Its IUPAC name is lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane.

Molecular Properties

• Compound Name: lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane
• PubChem CID: 159075745
• Molecular Formula: C65H99BrLiNO7
• Molecular Weight: 1093.35 g/mol
• Exact Mass: 1091.68
• IUPAC Name: lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane
• SMILES: Brc1coc2ccccc12.C.C.C.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4coc5ccccc45)CC[C@@H]32)C1.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C28H36O3.C22H37NO3.C8H5BrO.C4H9.3CH4.Li/c1-27(30)13-11-18-17(15-27)7-8-20-19(18)12-14-28(2)23(20)9-10-24(28)26(29)22-16-31-25-6-4-3-5-21(22)25;1-21(25)11-9-15-14(13-21)5-6-17-16(15)10-12-22(2)18(17)7-8-19(22)20(24)23(3)26-4;9-7-5-10-8-4-2-1-3-6(7)8;1-3-4-2;;;;/h3-6,16-20,23-24,30H,7-15H2,1-2H3;14-19,25H,5-13H2,1-4H3;1-5H;1,3-4H2,2H3;3*1H4;/q;;;-1;;;;+1/t17-,18+,19-,20-,23+,24-,27-,28+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1
• InChIKey: HSAIKWFIZZIPAH-NAODNHDLSA-N
• XLogP: 14.39
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.35
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane?

The IUPAC name of lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane (CID 159075745) is lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane.

What is the SMILES notation for lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane?

The canonical SMILES for lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane is Brc1coc2ccccc12.C.C.C.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4coc5ccccc45)CC[C@@H]32)C1.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane?

The InChIKey is HSAIKWFIZZIPAH-NAODNHDLSA-N. The full InChI is InChI=1S/C28H36O3.C22H37NO3.C8H5BrO.C4H9.3CH4.Li/c1-27(30)13-11-18-17(15-27)7-8-20-19(18)12-14-28(2)23(20)9-10-24(28)26(29)22-16-31-25-6-4-3-5-21(22)25;1-21(25)11-9-15-14(13-21)5-6-17-16(15)10-12-22(2)18(17)7-8-19(22)20(24)23(3)26-4;9-7-5-10-8-4-2-1-3-6(7)8;1-3-4-2;;;;/h3-6,16-20,23-24,30H,7-15H2,1-2H3;14-19,25H,5-13H2,1-4H3;1-5H;1,3-4H2,2H3;3*1H4;/q;;;-1;;;;+1/t17-,18+,19-,20-,23+,24-,27-,28+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1.

What are the key properties of lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane?

lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane has a molecular weight of 1093.35 g/mol, XLogP of 14.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-benzofuran-3-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;3-bromo-1-benzofuran;butane;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane is sourced from PubChem (CID 159075745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).