| SpectraBase Compound ID | CV9BPoaoTY |
|---|---|
| InChI | InChI=1S/C20H31BrO3/c1-12(2)13-5-6-14(22)16-17-18(3,9-10-20(13,16)11-21)8-7-15(23)19(17,4)24/h7-8,12-14,16-17,22,24H,5-6,9-11H2,1-4H3/t13-,14-,16-,17-,18-,19+,20-/m0/s1 |
| InChIKey | REIJBRJPDFHYHQ-SAURGQTRSA-N |
| Mol Weight | 399.37 g/mol |
| Molecular Formula | C20H31BrO3 |
| Exact Mass | 398.145658 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7Tysnnn2XP1 |
|---|---|
| Name | 1(S)-Hydroxy-1,2-dihydro-Sphaerococcenol |
| Alternate Name(s) | (4S,4aS,4bS,5S,8S,8aS,10aR)-8a-(bromomethyl)-4,5-dihydroxy-4,10a-dimethyl-8-propan-2-yl-4a,4b,5,6,7,8,9,10-octahydrophenanthren-3-one (4S,4aS,4bS,5S,8S,8aS,10aR)-8a-(bromomethyl)-4,10a-dimethyl-4,5-bis(oxidanyl)-8-propan-2-yl-4a,4b,5,6,7,8,9,10-octahydrophenanthren-3-one |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C20H31BrO3 |
| InChI | InChI=1S/C20H31BrO3/c1-12(2)13-5-6-14(22)16-17-18(3,9-10-20(13,16)11-21)8-7-15(23)19(17,4)24/h7-8,12-14,16-17,22,24H,5-6,9-11H2,1-4H3/t13-,14-,16-,17-,18-,19+,20-/m0/s1 |
| InChIKey | REIJBRJPDFHYHQ-SAURGQTRSA-N |
| Molecular Weight | 399.369 g/mol |
| SMILES | O[C@]1([C@@]2([C@](CC[C@]3([C@]2([C@](CC[C@]3(C(C)C)[H])(O)[H])[H])CBr)(C=CC1=O)C)[H])C |
| SPLASH | splash10-00dm-5691000000-0dd156c0cd56f3d03b5e |
| Source of Spectrum | G4-71-1391-4 |
| Wiley ID | 1695110 |