| SpectraBase Spectrum ID |
7wlj5sHOn9d |
| Name |
(2R)-2,6-Dihydroxy-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[A]phenanthren-17-yl]-6-methyl-3-heptanone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
432.323959893 u |
| Formula |
C27H44O4 |
| InChI |
InChI=1S/C27H44O4/c1-24(2,30)13-12-23(29)27(5,31)22-9-8-20-19-7-6-17-16-18(28)10-14-25(17,3)21(19)11-15-26(20,22)4/h6,18-22,28,30-31H,7-16H2,1-5H3/t18-,19-,20-,21-,22-,25-,26-,27+/m0/s1 |
| InChIKey |
HTSPLJWXQPFZAY-VOYQOCBUSA-N |
| Molecular Weight |
432.645 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](O)(C4)[H])C)[H])(CC[C@@]1([C@](C(=O)CCC(O)(C)C)(O)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.809037 |
![(2R)-2,6-dihydroxy-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-3-heptanone](/api/spectrum/7wlj5sHOn9d/structure.png?h=300&w=458 "(2R)-2,6-dihydroxy-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-3-heptanone")
