| SpectraBase Spectrum ID |
JjHPQfqYI4m |
| Name |
Methyl (2S,6R)-6-((8S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-17-yl)-2-methylheptanoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.329045274 u |
| Formula |
C28H44O3 |
| InChI |
InChI=1S/C28H44O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h17-19,22-25H,6-16H2,1-5H3/t18-,19+,22+,23-,24+,25?,27+,28-/m1/s1 |
| InChIKey |
YCMCZAOYUJSOBD-IJZWQWLDSA-N |
| Molecular Weight |
428.657 g/mol |
| SMILES |
C1C(C=C2[C@](C1)(C1[C@@](CC2)([C@]2([C@](CC1)([C@](CC2)([C@](C)(CCC[C@@](C(OC)=O)(C)[H])[H])[H])C)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.888566 |
![Methyl (2S,6R)-6-((8S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate](/api/spectrum/JjHPQfqYI4m/structure.png?h=300&w=458 "Methyl (2S,6R)-6-((8S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoate")
