ACONITANE-3,8,10,13,14,15-HEXOL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-,8-ACETATE14-BENZOATE(1-ALPHA,3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)

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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 GMSKTJVHWUUOMY-FDQCPMBWSA-N
Smiles CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@@H]([C@H](OC)[C@H]23)[C@@]5(OC(=O)C)[C@@H](O)[C@H](OC)[C@@]6(O)C[C@]4(O)[C@@H]5[C@H]6OC(=O)c7ccccc7
InChI
InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21-,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H47NO12
Molecular Weight 661.74
AlogP -1.95
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 173.68
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2296159
PubChem 5281259
CONTENTS