DODECANOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL 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 ZPMKLQNBPUBHTH-HWRCDAILSA-N
Smiles CCCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16
InChI
InChI=1S/C38H42N2O7/c1-3-4-5-6-7-8-9-10-11-16-33(41)47-37-25-20-31-30(45-22-46-31)19-24(25)34(35-26(37)21-44-38(35)42)23-17-29-36(32(18-23)43-2)40-28-15-13-12-14-27(28)39-29/h12-15,17-20,26,34-35,37H,3-11,16,21-22H2,1-2H3/t26-,34+,35-,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H42N2O7
Molecular Weight 638.75
AlogP 8.53
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2268867
PubChem 76330430
CONTENTS