| SpectraBase Spectrum ID |
BT2kTbeq1zB |
| Name |
Butanoic acid, 3-methyl-, 1,4A,5,6,7,7A-hexahydro-7-methyl-6-oxo-4-[[(2,3,4,6-tetra-o-acetyl-.beta.-D-glucopyranosyl)oxy]methyl]cyclope nta[C]pyran-1-yl ester, [1S-(1.alpha.,4A.alpha.,7.alpha.,7A.alpha.)]- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
612.241805954 u |
| Formula |
C29H40O14 |
| InChI |
InChI=1S/C29H40O14/c1-13(2)8-23(35)43-28-24-14(3)21(34)9-20(24)19(10-37-28)11-38-29-27(41-18(7)33)26(40-17(6)32)25(39-16(5)31)22(42-29)12-36-15(4)30/h10,13-14,20,22,24-29H,8-9,11-12H2,1-7H3/t14-,20+,22-,24+,25-,26+,27-,28+,29-/m1/s1 |
| InChIKey |
YSPZXXJVXHVWRY-ZEVQKOQDSA-N |
| Molecular Weight |
612.625 g/mol |
| SMILES |
[C@@]1([C@]([C@](OCC=2[C@]3([C@@]([C@](C)(C(C3)=O)[H])([H])[C@@](OC2)(OC(=O)CC(C)C)[H])[H])(O[C@@]([C@]1(OC(=O)C)[H])(COC(=O)C)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H] |
![Butanoic acid, 3-methyl-, 1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxo-4-[[(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)oxy]methyl]cyclope nta[c]pyran-1-yl ester, [1S-(1.alpha.,4a.alpha.,7.alpha.,7a.alpha.)]-](/api/spectrum/BT2kTbeq1zB/structure.png?h=300&w=458 "Butanoic acid, 3-methyl-, 1,4a,5,6,7,7a-hexahydro-7-methyl-6-oxo-4-[[(2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyl)oxy]methyl]cyclope nta[c]pyran-1-yl ester, [1S-(1.alpha.,4a.alpha.,7.alpha.,7a.alpha.)]-")
