| SpectraBase Compound ID | 3a8DmTknWNK |
|---|---|
| InChI | InChI=1S/C31H44O4S/c1-29-16-13-22(32)19-21(29)9-10-24-25-11-12-27(30(25,2)17-14-26(24)29)31(34,20-35-3)18-15-28(33)36-23-7-5-4-6-8-23/h4-8,15,18,21-22,24-27,32,34H,9-14,16-17,19-20H2,1-3H3/b18-15+/t21-,22+,24+,25+,26+,27+,29+,30+,31?/m1/s1 |
| InChIKey | IRFWHZKOZAPHCG-OODUFFAPSA-N |
| Mol Weight | 512.7 g/mol |
| Molecular Formula | C31H44O4S |
| Exact Mass | 512.296031 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GnbUuNrV4W5 |
|---|---|
| Name | S-PHENYL-(3-BETA,20S,22E)-3,20-DIHYDROXY-21-METHOXY-5-BETA-CHOL-22-ENE-24-THIOATE |
| CAS Registry Number | 83862-65-1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H44O4S |
| InChI | InChI=1S/C31H44O4S/c1-29-16-13-22(32)19-21(29)9-10-24-25-11-12-27(30(25,2)17-14-26(24)29)31(34,20-35-3)18-15-28(33)36-23-7-5-4-6-8-23/h4-8,15,18,21-22,24-27,32,34H,9-14,16-17,19-20H2,1-3H3/b18-15+/t21-,22+,24+,25+,26+,27+,29+,30+,31?/m1/s1 |
| InChIKey | IRFWHZKOZAPHCG-OODUFFAPSA-N |
| Literature Reference Author | P.E.BAUER,K.S.KYLER,D.S.WATT |
| Literature Reference Citation | J.ORG.CHEM.,48,34(1983) |
| Literature Reference DOI | 10.1021/jo00149a007 |
| Molecular Weight | 512.748 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UNIW11640 |