| SpectraBase Spectrum ID |
15oIgCwkfNy |
| Name |
Methyl ester of (1R-(1.alpha.,2.beta.,3.beta.,4A.alpha.,8A.beta.,10A.alpha.))-tetradecahydro-2,3-dihydroxy-2,4B,8,8,10A-pentamethyl-1-phenanthrenecarboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-18(2)9-7-10-19(3)13(18)8-11-20(4)14(19)12-15(22)21(5,24)16(20)17(23)25-6/h13-16,22,24H,7-12H2,1-6H3/t13-,14-,15-,16-,19?,20+,21+/m1/s1 |
| InChIKey |
HQMIBKITXHMBHZ-NIGBPBDMSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
[C@@]12([C@]([C@](O)(C)[C@@](C[C@@]2(C2(CCCC([C@]2(CC1)[H])(C)C)C)[H])(O)[H])(C(=O)OC)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.815676 |
