CATUNAROSIDE C

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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 SVGKMGNAYFERDG-ZSJIPZQCSA-N
Smiles C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7[C@H](O)C(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C54H88O23/c1-22-31(58)35(62)38(65)44(70-22)76-42-41(75-45-39(66)36(63)32(59)24(19-55)71-45)34(61)26(21-57)73-47(42)74-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-30-43(68)49(2,3)15-17-54(30,18-16-52(23,53)7)48(69)77-46-40(67)37(64)33(60)25(20-56)72-46/h9,22,24-47,55-68H,10-21H2,1-8H3/t22-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H88O23
Molecular Weight 1105.26

Cross References

Resources Reference
ChEMBL CHEMBL2272410
PubChem 56595479
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