4,10-BIS(ACETYLOXY)-1,7,13,19-TETRAHYDROXY-9-OXO-5,20-EPOXYTAX-11-EN-2-YL BENZOATE (19-HYDROXYBACCATIN III)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID60999764

Structure

InChI Key SYDMVWLQJZBPIU-LSOODRMYSA-N
Smiles CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
InChI
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19?,20-,21+,23+,24?,26?,29+,30-,31?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38O12
Molecular Weight 602.24
AlogP 0.62
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 186.12
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 78432-78-7
NORMAN SUSDAT
PubChem 11969566
ChemSpider 10142971.0
CONTENTS