(1R,2R,6S,7S,9S,10R,11S,12R,13R,15R)-13-HYDRAZINYL-2,6,9,11,15-PENTAHYDROXY-7,10-DIMETHYL-3-METHYLIDENE-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 KVYZBHOYOTVZME-GIFKPFRPSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(NN)O[C@]4(O)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CCC(=C)[C@@H](O)[C@]46O5
InChI
InChI=1S/C25H35N3O9/c1-12(2)22(33)17(35-16(30)14-7-6-10-27-14)24(28-26)18(4)11-21(32)19(22,5)25(34,37-24)23(36-21)15(29)13(3)8-9-20(18,23)31/h6-7,10,12,15,17,27-29,31-34H,3,8-9,11,26H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35N3O9
Molecular Weight 521.56
AlogP -0.45
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 199.75
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2273085
PubChem 76334325
CONTENTS