N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-PHTHALAMIC ACID METHYL 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 AVYPEOBUSUECKG-ULBKPHCJSA-N
Smiles COC(=O)c1ccccc1C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25
InChI
InChI=1S/C31H29NO10/c1-36-23-9-15(10-24(37-2)28(23)38-3)25-18-11-21-22(42-14-41-21)12-19(18)27(20-13-40-31(35)26(20)25)32-29(33)16-7-5-6-8-17(16)30(34)39-4/h5-12,20,25-27H,13-14H2,1-4H3,(H,32,33)/t20-,25+,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29NO10
Molecular Weight 575.56
AlogP 3.36
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 127.85
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2251933
PubChem 76322799
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