DYSOXYLUMIC ACID D

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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 MHRRSKWTZITKSU-YACWSAMRSA-N
Smiles CC(C)C(O)C(=O)O[C@@H]1CC(=O)OCC2=C3[C@H](O)[C@H](O)[C@@H](c4cocc4)[C@]3(C)[C@@H](OC(=O)C(O)C(C)C)[C@H](OC(=O)C)[C@@H]2[C@]1(C)[C@@H](CC(=O)O)C(C)(O)CO
InChI
InChI=1S/C38H54O17/c1-16(2)28(44)34(48)54-22-12-24(43)52-14-20-26-31(47)30(46)25(19-9-10-51-13-19)38(26,8)33(55-35(49)29(45)17(3)4)32(53-18(5)40)27(20)37(22,7)21(11-23(41)42)36(6,50)15-39/h9-10,13,16-17,21-22,25,27-33,39,44-47,50H,11-12,14-15H2,1-8H3,(H,41,42)/t21-,22+,25+,27+,28?,29?,30+,31-,32+,33-,36?,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H54O17
Molecular Weight 782.83
AlogP 0.31
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 16.0
Polar Surface Area 277.02
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 55.0

Cross References

Resources Reference
ChEMBL CHEMBL2269405
PubChem 11093966
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