NICOTINIC ACID(1S,2S,5S,6S,7S,9R,12R)-7-ACETOXY-5-BENZOYLOXY-2-HYDROXY-2,6,10,10-TETRAMETHYL-11-OXA-TRICYCLO[7.2.1.0*1,6*]DODEC-12-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 YNMOTLNAZMGLJF-OVLDJDQPSA-N
Smiles CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]4(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)c5ccccc5)[C@@]14C
InChI
InChI=1S/C30H35NO8/c1-18(32)36-23-16-21-24(38-26(34)20-12-9-15-31-17-20)30(39-27(21,2)3)28(4,35)14-13-22(29(23,30)5)37-25(33)19-10-7-6-8-11-19/h6-12,15,17,21-24,35H,13-14,16H2,1-5H3/t21-,22+,23+,24-,28+,29+,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35NO8
Molecular Weight 537.6
AlogP 2.74
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 121.25
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2272202
PubChem 76319798
CONTENTS