16-O-ACETYL-21-O-ANGELOYLTHEASAPOGENOL E 3-O-BETA-D-GALACTOPYRANOSYL(1-2)BETA-D-XYLOPYRANOSYL(1-2)-ALPHA-LARABINOPYRANOSYL(1-3)-BETA-D-GLUCOPYRANOSIDURONIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MKWBKDWGUSNEJZ-IXUJYQOXSA-N
Smiles C\C=C(\C)/O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@]9(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(=O)C
InChI
InChI=1S/C61H94O27/c1-12-26(2)80-49-50(82-28(4)66)61(25-64)30(19-55(49,5)6)29-13-14-35-56(7)17-16-36(57(8,24-63)34(56)15-18-58(35,9)59(29,10)20-37(61)81-27(3)65)83-54-47(88-60(11)48(75)41(72)40(71)33(21-62)87-60)44(43(74)45(85-54)51(76)77)84-53-46(39(70)32(68)23-79-53)86-52-42(73)38(69)31(67)22-78-52/h12-13,24,30-50,52-54,62,64,67-75H,14-23,25H2,1-11H3,(H,76,77)/b26-12-/t30-,31+,32-,33+,34+,35+,36?,37+,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,56-,57-,58+,59+,60-,61-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C61H94O27
Molecular Weight 1259.38

Cross References

Resources Reference
ChEMBL CHEMBL2299385
PubChem 76335120
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