3-(2,4-THIAZOLIDINEDIONE-5-ACETYLOXYIMINO)-OLEAN-12-EN-28-OICACID

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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 OOLSLFDWEBYNOT-YJPNTLHFSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC\C(=N/OC(=O)CC6SC(=O)NC6=O)\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI
InChI=1S/C35H50N2O6S/c1-30(2)14-16-35(28(40)41)17-15-33(6)20(21(35)19-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)37-43-26(38)18-22-27(39)36-29(42)44-22/h8,21-24H,9-19H2,1-7H3,(H,40,41)(H,36,39,42)/b37-25+/t21-,22?,23-,24+,32-,33+,34+,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H50N2O6S
Molecular Weight 626.85
AlogP 6.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 147.43
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2237354
PubChem 76333496
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