8-ACETOXY-13,15-DIHYDROXY-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYLACONITAN-14-YL BENZOATE

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII IN41I78D7R
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 FIDOCHXHMJHKRW-ZZPDIYASSA-N
Smiles COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@H]([C@H](OC)[C@H]13)C4N(C)C2
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H45NO10
Molecular Weight 615.71
AlogP -0.1
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 133.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 561-07-9
ChEMBL CHEMBL2296152
FDA SRS IN41I78D7R
PubChem 5281275
CONTENTS