| SpectraBase Compound ID | 9ynmUcZD2g0 |
|---|---|
| InChI | InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | OTVRYZXVVMZHHW-DPAQBDIFSA-N |
| Mol Weight | 405.1 g/mol |
| Molecular Formula | C27H45Cl |
| Exact Mass | 404.320979 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DmfWJA4nVQI |
|---|---|
| Name | (3beta)-3-chlorocholest-5-ene |
| Alternate Name(s) | (3S,8S,9S,10R,13R,14S,17R)-3-chloranyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (3S,8S,9S,10R,13R,14S,17R)-3-chloro-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| CAS Registry Number | 910-31-6 |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H45Cl |
| InChI | InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | OTVRYZXVVMZHHW-DPAQBDIFSA-N |
| Molecular Weight | 405.110 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](Cl)(C4)[H])C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| SPLASH | splash10-0zfr-0000900000-236471be6fa69468aea3 |
| Source of Spectrum | J-59-2248-3 |
| Wiley ID | 1371571 |