| SpectraBase Spectrum ID |
HoekI0sFMeT |
| Name |
(8R,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[A]phenanthrene-17-carboxylic acid (3-methy |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
403.254500607 u |
| Formula |
C24H37NO2S |
| InChI |
InChI=1S/C24H37NO2S/c1-23-13-5-4-6-16(23)7-8-17-18-9-10-20(24(18,2)14-11-19(17)23)22(27)25-21(26)12-15-28-3/h10,16-19H,4-9,11-15H2,1-3H3,(H,25,26,27)/t16?,17-,18-,19+,23-,24-/m0/s1 |
| InChIKey |
ZSTYEHLMEHPZEP-KOFNTJSSSA-N |
| Molecular Weight |
403.625 g/mol |
| SMILES |
[C@@]12(C(C(NC(CCSC)=O)=O)=CC[C@]2([C@@]2(CCC3[C@]([C@@]2(CC1)[H])(C)CCCC3)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877132 |
![(8R,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (3-methy](/api/spectrum/HoekI0sFMeT/structure.png?h=300&w=458 "(8R,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (3-methy")
