| SpectraBase Spectrum ID |
2RqXeycFjUF |
| Name |
(3S,3aR,4R,5S,6R,7S,7aS)-1-(1-Ethylidene)octahydro-3,6-bis[(2-methylbutanoyl)oxy]-4-chloromethyl-4-hydroxy-7-[(2S)-2-methyl- oxiran-2-yl]-2-oxo-1H-inden-5-yl(2E)-3-methylpent-2-enoate |
| Appearance |
Colorless gum |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C31H45ClO9 |
| InChI |
InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31-/m0/s1 |
| InChIKey |
IUPCAKPGHKSLTM-IDZHRBHZSA-N |
| Instrument Name |
HP5989A |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1021/np300532p |
| Molecular Weight |
597.145 g/mol |
| Optical Rotation |
[a]D22 =-13.4 (c = 0.12, CHCl3) |
| Reported Formula |
C31H45O9Cl |
| SMILES |
O[C@]1([C@@]2([C@@](C(\C(=C\C)[C@]2([C@@]([C@]([C@]1(OC(\C=C/(C)CC)=O)[H])(OC(=O)C(CC)C)[H])([C@]1(CO1)C)[H])[H])=O)(OC(C(CC)C)=O)[H])[H])CCl |
| SPLASH |
splash10-0002-9000000000-f65ad2e33435c991519c |
| Source of Spectrum |
G4-76-309-3 |
| Wiley ID |
1854870 |
![(3S,3aR,4R,5S,6R,7S,7aS)-1-(1-Ethylidene)octahydro-3,6-bis[(2-methylbutanoyl)oxy]-4-chloromethyl-4-hydroxy-7-[(2S)-2-methyl- oxiran-2-yl]-2-oxo-1H-inden-5-yl(2E)-3-methylpent-2-enoate](/api/spectrum/2RqXeycFjUF/structure.png?h=300&w=458 "(3S,3aR,4R,5S,6R,7S,7aS)-1-(1-Ethylidene)octahydro-3,6-bis[(2-methylbutanoyl)oxy]-4-chloromethyl-4-hydroxy-7-[(2S)-2-methyl- oxiran-2-yl]-2-oxo-1H-inden-5-yl(2E)-3-methylpent-2-enoate")
