lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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

C62H102LiN3O5 — CID 158560195

IUPAClithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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
SMILESC.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.Cc1cccc(C)n1.Cc1cccc(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.[CH2-]CCC.[Li+]
InChIInChI=1S/C27H39NO2.C22H37NO3.C7H9N.C4H9.2CH4.Li/c1-17-5-4-6-19(28-17)15-25(29)24-10-9-23-22-8-7-18-16-26(2,30)13-11-20(18)21(22)12-14-27(23,24)3;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;1-6-4-3-5-7(2)8-6;1-3-4-2;;;/h4-6,18,20-24,30H,7-16H2,1-3H3;14-19,25H,5-13H2,1-4H3;3-5H,1-2H3;1,3-4H2,2H3;2*1H4;/q;;;-1;;;+1/t18-,20+,21-,22-,23+,24-,26-,27+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;/m11...../s1
InChIKeyKIOGVGLPCQEDFJ-VTIMUREZSA-N
MW976.45 g/mol
LogP11.14
Rot. Bonds6

About lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 158560195) has the molecular formula C62H102LiN3O5 and a molecular weight of 976.45 g/mol. Its IUPAC name is lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 Namelithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 CID158560195
Molecular FormulaC62H102LiN3O5
Molecular Weight976.45 g/mol
Exact Mass975.80
IUPAC Namelithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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
SMILESC.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.Cc1cccc(C)n1.Cc1cccc(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.[CH2-]CCC.[Li+]
InChIInChI=1S/C27H39NO2.C22H37NO3.C7H9N.C4H9.2CH4.Li/c1-17-5-4-6-19(28-17)15-25(29)24-10-9-23-22-8-7-18-16-26(2,30)13-11-20(18)21(22)12-14-27(23,24)3;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;1-6-4-3-5-7(2)8-6;1-3-4-2;;;/h4-6,18,20-24,30H,7-16H2,1-3H3;14-19,25H,5-13H2,1-4H3;3-5H,1-2H3;1,3-4H2,2H3;2*1H4;/q;;;-1;;;+1/t18-,20+,21-,22-,23+,24-,26-,27+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;/m11...../s1
InChIKeyKIOGVGLPCQEDFJ-VTIMUREZSA-N
XLogP11.14
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.45
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 158560195) is lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 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.Cc1cccc(C)n1.Cc1cccc(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 KIOGVGLPCQEDFJ-VTIMUREZSA-N. The full InChI is InChI=1S/C27H39NO2.C22H37NO3.C7H9N.C4H9.2CH4.Li/c1-17-5-4-6-19(28-17)15-25(29)24-10-9-23-22-8-7-18-16-26(2,30)13-11-20(18)21(22)12-14-27(23,24)3;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;1-6-4-3-5-7(2)8-6;1-3-4-2;;;/h4-6,18,20-24,30H,7-16H2,1-3H3;14-19,25H,5-13H2,1-4H3;3-5H,1-2H3;1,3-4H2,2H3;2*1H4;/q;;;-1;;;+1/t18-,20+,21-,22-,23+,24-,26-,27+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;/m11...../s1.
What are the key properties of lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 976.45 g/mol, XLogP of 11.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;2,6-dimethylpyridine;1-[(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]-2-(6-methyl-2-pyridinyl)ethanone;(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 158560195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).