TOOSENDANIN

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Synonyms
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 NAHTXVIXCMUDLF-RFNFAWMESA-N
Smiles CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]4(C)[C@@H]3C(=O)[C@H](OC(=O)C)[C@@]5(C)[C@@H](C[C@H]6O[C@@]456)c7cocc7
InChI
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38O11
Molecular Weight 574.62
AlogP -0.56
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 165.26
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL503044
PubChem 9851101
ZINC ZINC08214370
CONTENTS