| SpectraBase Spectrum ID |
DJ9fwl2TnaR |
| Name |
Cholestane-2-carboxylic acid, 2-(4-methoxyphenyl)-3-oxo-, methyl ester, (2.beta.,5.alpha.)- |
| Alternate Name(s) |
methyl (2beta,5alpha)-2-(4-methoxyphenyl)-3-oxocholestane-2-carboxylate
Methyl 2.alpha.-(p-methoxyphenyl)-3-oxo-5.alpha.-cholestane-2.beta.-carboxylate |
| CAS Registry Number |
74855-87-1 |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C36H54O4 |
| InChI |
InChI=1S/C36H54O4/c1-23(2)9-8-10-24(3)29-17-18-30-28-16-13-26-21-32(37)36(33(38)40-7,25-11-14-27(39-6)15-12-25)22-35(26,5)31(28)19-20-34(29,30)4/h11-12,14-15,23-24,26,28-31H,8-10,13,16-22H2,1-7H3/t24-,26+,28+,29-,30+,31+,34-,35+,36-/m1/s1 |
| InChIKey |
FIKYNNRTQIFJDI-RZZSUGTASA-N |
| Molecular Weight |
550.824 g/mol |
| SMILES |
[C@@]1(C(C[C@]2([C@](C1)([C@@]1([C@@]([C@@]3(CC[C@@]([C@]3(CC1)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC2)[H])C)[H])=O)(C(=O)OC)c1ccc(cc1)OC |
| SPLASH |
splash10-0udi-0300090000-28d3bdf6fcdbdefb6c5b |
| Source of Spectrum |
B-33-120-0 |
| Wiley ID |
1405787 |
