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

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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 JZKLLFDBHRKRQC-OGSBWILQSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@]3(O)O[C@@H]4[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/C25H35NO9/c1-12(2)23(31)18(33-16(28)14-7-6-10-26-14)25(32)19(4)11-22(30)20(23,5)17(34-25)24(35-22)15(27)13(3)8-9-21(19,24)29/h6-7,10,12-13,15,17-18,26-27,29-32H,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 C25H35NO9
Molecular Weight 493.55
AlogP 0.7
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 161.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2273075
PubChem 76323492
CONTENTS