(1R,2R,3S,6S,7S,9S,10S,11S,12R,13R,15R)-2,6,9,11,13-PENTAHYDROXY-15-(HYDROXYAMINO)-3,7,10-TRIMETHYL-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 NUCFRHFYUBHCAR-NHBGYLJKSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@]4(NO)[C@@]1(C)[C@]5(O)C[C@@]3(C)[C@@]6(O)CC[C@H](C)[C@@H](O)[C@]46O5
InChI
InChI=1S/C25H36N2O10/c1-12(2)22(32)17(35-16(29)14-7-6-10-26-14)24(33)18(4)11-21(31)19(22,5)25(27-34,37-24)23(36-21)15(28)13(3)8-9-20(18,23)30/h6-7,10,12-13,15,17,26-28,30-34H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36N2O10
Molecular Weight 524.56
AlogP 0.19
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 193.95
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2273076
PubChem 76330735
CONTENTS