| SpectraBase Spectrum ID |
13UvtA1cBu5 |
| Name |
(E,5R,6S)-5-Acetoxy-6-[(8S,9S,10R,13S,14S,17R)-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[A]phenanthren-17-yl]-2-methyl-hept-2-enoic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
482.303224447 u |
| Formula |
C30H42O5 |
| InChI |
InChI=1S/C30H42O5/c1-18(28(33)34-6)7-12-27(35-20(3)31)19(2)24-10-11-25-23-9-8-21-17-22(32)13-15-29(21,4)26(23)14-16-30(24,25)5/h7,13,15,17,19,23-27H,8-12,14,16H2,1-6H3/b18-7+/t19-,23-,24+,25-,26-,27+,29-,30+/m0/s1 |
| InChIKey |
CJXWFEZBFQONFN-YZOWWEOWSA-N |
| Molecular Weight |
482.661 g/mol |
| SMILES |
C1(C=C[C@]2(C(=C1)CC[C@]1([C@@]3(CC[C@]([C@@]([C@@](C\C=C\(C(=O)OC)C)(OC(=O)C)[H])(C)[H])([C@@]3(C)CC[C@]21[H])[H])[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.847771 |
![(E,5R,6S)-5-acetoxy-6-[(8S,9S,10R,13S,14S,17R)-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid methyl ester](/api/spectrum/13UvtA1cBu5/structure.png?h=300&w=458 "(E,5R,6S)-5-acetoxy-6-[(8S,9S,10R,13S,14S,17R)-3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid methyl ester")
