(5BETA,7ALPHA,9ALPHA,10ALPHA,13ALPHA)-4,7,9,10,13-PENTAKIS(ACETYLOXY)-1-HYDROXY-5,20-EPOXYTAX-11-EN-2-YL BENZOATE

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID70747076

Structure

InChI Key UJFKTEIDORFVQS-XYEQATCPSA-N
Smiles CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O
InChI
InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26+,27+,29-,30-,31-,32-,35+,36-,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H46O14
Molecular Weight 714.29
AlogP 3.16
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 187.26
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 57672-79-4
NORMAN SUSDAT
PubChem 71313612
ChemSpider 57546362.0
CONTENTS