(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-13-(PHENYLHYDRAZIDO)-11-(PROPAN-2-YL)-14,16-DIOXAPENTACYCLO[7.6.1.0^{1,6}.0^{7,13}.0^{10,15}]HEXADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE

/static/temp/default.svg Search structure
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 DWSOMUNWEFUVBY-ATDPKXTFSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NNC(=O)c4ccccc4)O[C@]5(O)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]57O6
InChI
InChI=1S/C32H39N3O10/c1-17(2)29(41)24(43-23(38)20-12-9-15-33-20)31(35-34-22(37)19-10-7-6-8-11-19)25(4)16-28(40)26(29,5)32(42,45-31)30(44-28)21(36)18(3)13-14-27(25,30)39/h6-12,15,17,21,24,33,35-36,39-42H,3,13-14,16H2,1-2,4-5H3,(H,34,37)/t21-,24-,25+,26+,27+,28+,29-,30-,31+,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39N3O10
Molecular Weight 625.67
AlogP 1.09
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 202.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2273086
PubChem 76327066
CONTENTS