PHENYL-ACETIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL ESTER

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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 RDMNXNFMXPXSTK-RXYILKCJSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC(=O)Cc3ccccc3)[C@@H]4CON=C4c5cc6OCOc6cc25
InChI
InChI=1S/C30H29NO8/c1-33-25-10-18(11-26(34-2)30(25)35-3)28-19-12-23-24(38-16-37-23)13-20(19)29-22(15-39-31-29)21(28)14-36-27(32)9-17-7-5-4-6-8-17/h4-8,10-13,21-22,28H,9,14-16H2,1-3H3/t21-,22-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H29NO8
Molecular Weight 531.55
AlogP 4.36
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 94.04
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2229965
PubChem 66561284
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