DYSOXYLUMINS C

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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 HHDTUVNIZIWMMM-LAQKPKIXSA-N
Smiles COC(=O)C[C@H]1[C@@](C)(COC(=O)C)OC(=O)C[C@H](OC(=O)C)[C@]1(C)[C@H]2[C@@H](OC=O)[C@H](OC(=O)[C@H](O)C(C)C)[C@@]3(C)[C@H]([C@@H](OC(=O)[C@H](O)C(C)C)[C@H]4O[C@@]34C2=C)c5cocc5
InChI
InChI=1S/C42H56O18/c1-19(2)31(48)37(50)57-34-30(24-12-13-53-16-24)41(10)35(58-38(51)32(49)20(3)4)33(55-18-43)29(21(5)42(41)36(34)60-42)40(9)25(14-27(46)52-11)39(8,17-54-22(6)44)59-28(47)15-26(40)56-23(7)45/h12-13,16,18-20,25-26,29-36,48-49H,5,14-15,17H2,1-4,6-11H3/t25-,26-,29+,30-,31+,32+,33+,34+,35-,36+,39+,40+,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H56O18
Molecular Weight 848.88
AlogP 2.12
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 250.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 60.0

Cross References

Resources Reference
ChEMBL CHEMBL2269399
PubChem 76308677
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