(1R,2R,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-15-(2-PHENYLHYDRAZIN-1-YL)-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

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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 PMWJYPJCDCDOOP-XEVAVSHMSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(NNc5ccccc5)[C@@]1(C)[C@]6(O)C[C@@]3(C)[C@@]7(O)CCC(=C)[C@@H](O)[C@]47O6
InChI
InChI=1S/C31H39N3O9/c1-17(2)28(39)23(41-22(36)20-12-9-15-32-20)30(40)24(4)16-27(38)25(28,5)31(43-30,34-33-19-10-7-6-8-11-19)29(42-27)21(35)18(3)13-14-26(24,29)37/h6-12,15,17,21,23,32-35,37-40H,3,13-14,16H2,1-2,4-5H3/t21-,23-,24+,25+,26+,27+,28-,29-,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H39N3O9
Molecular Weight 597.66
AlogP 1.85
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 185.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2273078
PubChem 76327064
CONTENTS