lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane

C67H101BrF6LiNO8 — CID 157324714

IUPAClithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane
SMILESC.C1CCOC1.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C-](C)C.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1.FC(F)(F)Oc1ccc(Br)cc1.[Li+]
InChIInChI=1S/C28H37F3O3.C23H39NO3.C7H4BrF3O.C4H8O.C4H9.CH4.Li/c1-25(33)14-15-26(2)18(16-25)6-9-20-21-10-11-23(27(21,3)13-12-22(20)26)24(32)17-4-7-19(8-5-17)34-28(29,30)31;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;8-5-1-3-6(4-2-5)12-7(9,10)11;1-2-4-5-3-1;1-4(2)3;;/h4-5,7-8,18,20-23,33H,6,9-16H2,1-3H3;15-19,26H,6-14H2,1-5H3;1-4H;1-4H2;1-3H3;1H4;/q;;;;-1;;+1/t18-,20+,21+,22+,23-,25-,26+,27+;15-,16+,17+,18+,19-,21-,22+,23+;;;;;/m11...../s1
InChIKeyHGOBHWYXEOPBNF-JPIAECARSA-N
MW1249.38 g/mol
LogP15.00
Rot. Bonds6

About lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane

lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane (PubChem CID 157324714) has the molecular formula C67H101BrF6LiNO8 and a molecular weight of 1249.38 g/mol. Its IUPAC name is lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane.

Molecular Properties

Compound Namelithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane
PubChem CID157324714
Molecular FormulaC67H101BrF6LiNO8
Molecular Weight1249.38 g/mol
Exact Mass1247.68
IUPAC Namelithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane
SMILESC.C1CCOC1.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C-](C)C.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1.FC(F)(F)Oc1ccc(Br)cc1.[Li+]
InChIInChI=1S/C28H37F3O3.C23H39NO3.C7H4BrF3O.C4H8O.C4H9.CH4.Li/c1-25(33)14-15-26(2)18(16-25)6-9-20-21-10-11-23(27(21,3)13-12-22(20)26)24(32)17-4-7-19(8-5-17)34-28(29,30)31;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;8-5-1-3-6(4-2-5)12-7(9,10)11;1-2-4-5-3-1;1-4(2)3;;/h4-5,7-8,18,20-23,33H,6,9-16H2,1-3H3;15-19,26H,6-14H2,1-5H3;1-4H;1-4H2;1-3H3;1H4;/q;;;;-1;;+1/t18-,20+,21+,22+,23-,25-,26+,27+;15-,16+,17+,18+,19-,21-,22+,23+;;;;;/m11...../s1
InChIKeyHGOBHWYXEOPBNF-JPIAECARSA-N
XLogP15.00
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.38
LogP ≤ 515.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane?
The IUPAC name of lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane (CID 157324714) is lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane.
What is the SMILES notation for lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane?
The canonical SMILES for lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane is C.C1CCOC1.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C-](C)C.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc(OC(F)(F)F)cc4)CC[C@@H]32)C1.FC(F)(F)Oc1ccc(Br)cc1.[Li+].
What is the InChIKey of lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane?
The InChIKey is HGOBHWYXEOPBNF-JPIAECARSA-N. The full InChI is InChI=1S/C28H37F3O3.C23H39NO3.C7H4BrF3O.C4H8O.C4H9.CH4.Li/c1-25(33)14-15-26(2)18(16-25)6-9-20-21-10-11-23(27(21,3)13-12-22(20)26)24(32)17-4-7-19(8-5-17)34-28(29,30)31;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;8-5-1-3-6(4-2-5)12-7(9,10)11;1-2-4-5-3-1;1-4(2)3;;/h4-5,7-8,18,20-23,33H,6,9-16H2,1-3H3;15-19,26H,6-14H2,1-5H3;1-4H;1-4H2;1-3H3;1H4;/q;;;;-1;;+1/t18-,20+,21+,22+,23-,25-,26+,27+;15-,16+,17+,18+,19-,21-,22+,23+;;;;;/m11...../s1.
What are the key properties of lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane?
lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane has a molecular weight of 1249.38 g/mol, XLogP of 15.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane is sourced from PubChem (CID 157324714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).