8-ACETYLOXY-20-ETHYL-3,13,15-TRIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITAN-14-YL BENZOATE(3-ALPHA,6-ALPHA,14-ALPHA,15-ALPHA,16-BETA)

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII X8YN71D5WC
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 XFSBVAOIAHNAPC-SZKNDIEASA-N
Smiles CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7
InChI
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23-,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H47NO11
Molecular Weight 645.74
AlogP -0.98
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 153.44
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 302-27-2
ChEMBL CHEMBL2296156
FDA SRS X8YN71D5WC
PubChem 5280898
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