| SpectraBase Compound ID | 31uXz7rs8bw |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25+,26?,27?/m0/s1 |
| InChIKey | GMBQZIIUCVWOCD-DGLOUQPRSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9SFHKYxbko7 |
|---|---|
| Name | Neotigegonin |
| Alternate Name(s) | (5alpha,10alpha)-spirostan-3-ol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23?,24?,25+,26?,27?/m0/s1 |
| InChIKey | GMBQZIIUCVWOCD-DGLOUQPRSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | OC1CC[C@]2(C3CCC4(C(C3CC[C@]2(C1)[H])CC1OC2(C(C41)C)OCC(CC2)C)C)C |
| SPLASH | splash10-0fe0-0943100000-630972beae173b89dece |
| Source of Spectrum | CD-504-0-0 |
| Wiley ID | 1376616 |