| SpectraBase Spectrum ID |
9qZBUtxD443 |
| Name |
(4ar,6ar,6as,6br,10S,12Ar,14BR)-2,10-dihydroxy-2,6A,6B,9,9,12A-hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-tetradecahydropicene-4A-carboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.339609957 u |
| Formula |
C29H46O4 |
| InChI |
InChI=1S/C29H46O4/c1-24(2)20-9-12-28(6)21(26(20,4)11-10-22(24)30)8-7-18-19-17-25(3,33)13-15-29(19,23(31)32)16-14-27(18,28)5/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21-,22+,25?,26+,27-,28-,29+/m1/s1 |
| InChIKey |
OLTNYMHTOUJXPV-GANDWIEKSA-N |
| Molecular Weight |
458.683 g/mol |
| SMILES |
[C@]12(C([C@]3(CC(O)(C)CC[C@@]3(CC2)C(=O)O)[H])=CC[C@@]2([C@]3(CC[C@@](C(C3CC[C@@]12C)(C)C)(O)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.813058 |
