| SpectraBase Spectrum ID |
8IHm8fQRRuj |
| Name |
(2S,4ar,6ar,6as,6br,8ar,9S,10R,12Ar,14BS)-10-hydroxy-2,6A,6B,9,12A-pentamethyl-9-methylol-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-tetradecahydropicene-2,4A-dicarboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.329439195 u |
| Formula |
C30H46O6 |
| InChI |
InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20+,21+,22+,25-,26-,27+,28+,29+,30-/m0/s1 |
| InChIKey |
CLXOLTFMHAXJST-MUGPYEOZSA-N |
| Molecular Weight |
502.692 g/mol |
| SMILES |
[C@]12(C([C@@]3(C[C@](C(=O)O)(C)CC[C@@]3(CC2)C(=O)O)[H])=CC[C@@]2([C@]3(CC[C@]([C@@]([C@@]3(CC[C@@]12C)[H])(CO)C)(O)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.885832 |
