ACONITANE-3,8,13,14-TETROL,20-ETHYL-4-(METHOXYMETHYL)-1,6,16-TRIMETHOXY-14-BENZOATE 3,8,13-TRIACETATE,1-ALPHA,3-ALPHA,6-ALPHA,14-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 BAKRCOYPPGTZGG-SXNSKGHRSA-N
Smiles CCN1C[C@]2(COC)[C@@H](C[C@H](OC)[C@@]34[C@@H]5C[C@]6(OC(=O)C)[C@H](C[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]23)C14)OC)OC(=O)C
InChI
InChI=1S/C38H51NO12/c1-9-39-18-35(19-44-5)25(48-20(2)40)15-26(45-6)38-24-16-36(50-21(3)41)27(46-7)17-37(51-22(4)42,29(32(38)39)30(47-8)31(35)38)28(24)33(36)49-34(43)23-13-11-10-12-14-23/h10-14,24-33H,9,15-19H2,1-8H3/t24-,25-,26+,27+,28-,29-,30+,31-,32?,33-,35+,36+,37-,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H51NO12
Molecular Weight 713.81
AlogP 0.35
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 15.0
Polar Surface Area 145.36
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2296169
PubChem 76334805
CONTENTS