4-(1H-INDOL-3-YL)-BUTYRIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER

/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 PVQZKJLVKWLQFW-FDOOREIASA-N
Smiles COc1cc(cc(OC)c1OC(=O)CCCc2c[nH]c3ccccc23)[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46
InChI
InChI=1S/C33H31NO8/c1-37-27-12-20(30-23-14-26-25(40-17-41-26)11-19(23)10-21-16-39-33(36)31(21)30)13-28(38-2)32(27)42-29(35)9-5-6-18-15-34-24-8-4-3-7-22(18)24/h3-4,7-8,11-15,21,30-31,34H,5-6,9-10,16-17H2,1-2H3/t21-,30+,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H31NO8
Molecular Weight 569.6
AlogP 5.9
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 105.31
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2230033
PubChem 44247920
CONTENTS