CID 159866961

C150H243B39Br3Cl4FeN2NaO14P2 — CID 159866961

IUPAC—
SMILESBrBr.C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(=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.CC(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.CCN(CC)CC.CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.CNOC.CPC.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.Cl.Cl[Fe](Cl)Cl.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])[B].[B]B([B])[B].[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B].[Na+].[OH-]
InChIInChI=1S/C21H36O2.C21H34O2.C21H34O.C20H20BrP.C20H32O3.C19H30O2.C18H26O2.C6H15N.C2H7NO.C2H7P.B9.B8.B7.B6.B5.B4.Br2.4ClH.Fe.Na.H2O/c2*1-13(22)18-6-7-19-17-5-4-14-12-20(2,23)10-8-15(14)16(17)9-11-21(18,19)3;1-4-15-6-8-19-18-7-5-14-13-20(2,22)11-9-16(14)17(18)10-12-21(15,19)3;1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-19(23)9-7-13-12(11-19)3-4-15-14(13)8-10-20(2)16(15)5-6-17(20)18(21)22;1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-7(5-2)6-3;1-3-4-2;1-3-2;1-6-9(7(2)3)8(4)5;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-2;;;;;;;/h13-19,22-23H,4-12H2,1-3H3;14-19,23H,4-12H2,1-3H3;4,14,16-19,22H,5-13H2,1-3H3;3-17H,2H2,1H3;12-17,23H,3-11H2,1-2H3,(H,21,22);12-16,21H,3-11H2,1-2H3;11,13-16H,2-10H2,1H3;4-6H2,1-3H3;3H,1-2H3;3H,1-2H3;;;;;;;;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;;;+3;+1;/p-4/b;;15-4-;;;;;;;;;;;;;;;;;;;;;/t13?,14-,15-,16+,17+,18+,19-,20+,21+;14-,15-,16+,17+,18+,19-,20+,21+;14-,16-,17+,18+,19-,20+,21+;;12-,13-,14+,15+,16-,17+,19+,20-;12-,13-,14+,15+,16-,18+,19-;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;/m000.000................./s1
InChIKeyXIKJPZIJRLDDRZ-CLUJLPLASA-J
MW3242.57 g/mol
LogP19.19
Rot. Bonds20

About CID 159866961

CID 159866961 (PubChem CID 159866961) has the molecular formula C150H243B39Br3Cl4FeN2NaO14P2 and a molecular weight of 3242.57 g/mol.

Molecular Properties

Compound NameCID 159866961
PubChem CID159866961
Molecular FormulaC150H243B39Br3Cl4FeN2NaO14P2
Molecular Weight3242.57 g/mol
Exact Mass3243.70
IUPAC Name—
SMILESBrBr.C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(=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.CC(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.CCN(CC)CC.CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.CNOC.CPC.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.Cl.Cl[Fe](Cl)Cl.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])[B].[B]B([B])[B].[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B].[Na+].[OH-]
InChIInChI=1S/C21H36O2.C21H34O2.C21H34O.C20H20BrP.C20H32O3.C19H30O2.C18H26O2.C6H15N.C2H7NO.C2H7P.B9.B8.B7.B6.B5.B4.Br2.4ClH.Fe.Na.H2O/c2*1-13(22)18-6-7-19-17-5-4-14-12-20(2,23)10-8-15(14)16(17)9-11-21(18,19)3;1-4-15-6-8-19-18-7-5-14-13-20(2,22)11-9-16(14)17(18)10-12-21(15,19)3;1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-19(23)9-7-13-12(11-19)3-4-15-14(13)8-10-20(2)16(15)5-6-17(20)18(21)22;1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-7(5-2)6-3;1-3-4-2;1-3-2;1-6-9(7(2)3)8(4)5;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-2;;;;;;;/h13-19,22-23H,4-12H2,1-3H3;14-19,23H,4-12H2,1-3H3;4,14,16-19,22H,5-13H2,1-3H3;3-17H,2H2,1H3;12-17,23H,3-11H2,1-2H3,(H,21,22);12-16,21H,3-11H2,1-2H3;11,13-16H,2-10H2,1H3;4-6H2,1-3H3;3H,1-2H3;3H,1-2H3;;;;;;;;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;;;+3;+1;/p-4/b;;15-4-;;;;;;;;;;;;;;;;;;;;;/t13?,14-,15-,16+,17+,18+,19-,20+,21+;14-,15-,16+,17+,18+,19-,20+,21+;14-,16-,17+,18+,19-,20+,21+;;12-,13-,14+,15+,16-,17+,19+,20-;12-,13-,14+,15+,16-,18+,19-;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;/m000.000................./s1
InChIKeyXIKJPZIJRLDDRZ-CLUJLPLASA-J
XLogP19.19
TPSA281.46 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003242.57
LogP ≤ 519.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Related Compounds

bromo-ethyl-triphenyl-λ5-phosphane;2-bromo-1-[(3R,5S,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]ethanone;dimethylphosphane;(3R,5S,8R,9R,10S,13S,14S)-17-ethylidene-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;1-[(3R,5S,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]ethanone;1-[2-[(3R,5S,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-oxoethyl]pyrazole-4-carbonitrile;(3R,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;1H-pyrazole-4-carbonitrile
CID 157297463
CID 158345905
CID 158345905
acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 163678181
CID 159048301
CID 159048301
magnesium;potassium;carbanide;deuteriomethylphosphane;(3S,5S,8R,9R,10S,13S,14S)-17-ethylidene-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S)-17-ethylidene-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(5S,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3,13-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene;ethylphosphanium;(3S,5S,8R,9R,10S,13S,14S)-17-(1-hydroxyethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9R,10S,13S,14S)-17-(1-hydroxyethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9R,10S,13S,14S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S,14S)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione;2-methylpropan-2-olate;(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;oxolane;(5S,8R,9R,10S,13S,14S)-3,3,13-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;dibromide
CID 162110661
lithium;magnesium;tripotassium;(4aS,4bR,6aS,7S,10aS,10bR,12aS)-7-acetyl-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-one;1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanone;carbanide;trichloroiron;dichloride;diiodide
CID 167558308
CID 167578614
CID 167578614
potassium;(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3,13-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene;ethyl(phenyl)phosphane;(5S,8R,9R,10S,13S,14S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S,14S)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione;2-methylpropan-2-olate;(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;oxolane;(5S,8R,9R,10S,13S,14S)-3,3,13-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;hydrobromide
CID 160995366
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(methoxymethyl)-13-methyl-3-phenylmethoxy-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 155350082
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
deuterioethane;(3R,5R,8R,9R,10S,12R,13R,14S)-3,12-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;dimethylphosphane;(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(pyridin-2-ylmethylimino)-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,12R,13S,14S,17Z)-17-ethylidene-12-methoxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8R,9R,10S,12R,13S,14S,17S)-17-(1-hydroxyethyl)-12-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8R,9R,10S,12R,13R,14S)-3-hydroxy-12-methoxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane;oxolane;pyridin-2-ylmethanamine;pentadecakis(yttrium)
CID 158323058
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382

Frequently Asked Questions

What is the IUPAC name of CID 159866961?
The IUPAC name of CID 159866961 (CID 159866961) is not available.
What is the SMILES notation for CID 159866961?
The canonical SMILES for CID 159866961 is BrBr.C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(=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.CC(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.CCN(CC)CC.CCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.CNOC.CPC.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.Cl.Cl[Fe](Cl)Cl.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])[B].[B]B([B])[B].[B][B]B(B([B])[B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B].[Na+].[OH-].
What is the InChIKey of CID 159866961?
The InChIKey is XIKJPZIJRLDDRZ-CLUJLPLASA-J. The full InChI is InChI=1S/C21H36O2.C21H34O2.C21H34O.C20H20BrP.C20H32O3.C19H30O2.C18H26O2.C6H15N.C2H7NO.C2H7P.B9.B8.B7.B6.B5.B4.Br2.4ClH.Fe.Na.H2O/c2*1-13(22)18-6-7-19-17-5-4-14-12-20(2,23)10-8-15(14)16(17)9-11-21(18,19)3;1-4-15-6-8-19-18-7-5-14-13-20(2,22)11-9-16(14)17(18)10-12-21(15,19)3;1-2-22(21,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-19(23)9-7-13-12(11-19)3-4-15-14(13)8-10-20(2)16(15)5-6-17(20)18(21)22;1-18(21)9-7-13-12(11-18)3-4-15-14(13)8-10-19(2)16(15)5-6-17(19)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-4-7(5-2)6-3;1-3-4-2;1-3-2;1-6-9(7(2)3)8(4)5;1-6(2)8(5)7(3)4;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3;1-4(2)3;1-2;;;;;;;/h13-19,22-23H,4-12H2,1-3H3;14-19,23H,4-12H2,1-3H3;4,14,16-19,22H,5-13H2,1-3H3;3-17H,2H2,1H3;12-17,23H,3-11H2,1-2H3,(H,21,22);12-16,21H,3-11H2,1-2H3;11,13-16H,2-10H2,1H3;4-6H2,1-3H3;3H,1-2H3;3H,1-2H3;;;;;;;;4*1H;;;1H2/q;;;;;;;;;;;;;;;;;;;;;+3;+1;/p-4/b;;15-4-;;;;;;;;;;;;;;;;;;;;;/t13?,14-,15-,16+,17+,18+,19-,20+,21+;14-,15-,16+,17+,18+,19-,20+,21+;14-,16-,17+,18+,19-,20+,21+;;12-,13-,14+,15+,16-,17+,19+,20-;12-,13-,14+,15+,16-,18+,19-;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;/m000.000................./s1.
What are the key properties of CID 159866961?
CID 159866961 has a molecular weight of 3242.57 g/mol, XLogP of 19.19, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159866961 is sourced from PubChem (CID 159866961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).