(1S,2R,3S,6S,7S,9S,10R,11S,12R,13R,15R)-2,6,9,11-TETRAHYDROXY-13-(METHOXYAMINO)-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 GRRJLODUCLBTAA-DDDMDWNMSA-N
Smiles CON[C@@]12O[C@@H]3[C@@](C)([C@]4(O)C[C@@]1(C)[C@@]5(O)CC[C@H](C)[C@@H](O)[C@]35O4)[C@@](O)(C(C)C)[C@H]2OC(=O)c6ccc[nH]6
InChI
InChI=1S/C26H38N2O9/c1-13(2)24(33)19(35-17(30)15-8-7-11-27-15)26(28-34-6)20(4)12-23(32)21(24,5)18(36-26)25(37-23)16(29)14(3)9-10-22(20,25)31/h7-8,11,13-14,16,18-19,27-29,31-33H,9-10,12H2,1-6H3/t14-,16+,18+,19+,20-,21-,22-,23-,24+,25-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H38N2O9
Molecular Weight 522.59
AlogP 0.62
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 162.72
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2273090
PubChem 76327068
CONTENTS