N-(3-{[4-(ACETYLOXY)-2-(BENZOYLOXY)-1,7,10-TRIHYDROXY-9-OXO-5,20-EPOXYTAX-11-EN-13-YL]OXY}-2-HYDROXY-3-OXO-1-PHENYLPROPYL)BENZENECARBOXIMIDIC ACID (10-DEACETYLTAXOL A)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID00999763

Structure

InChI Key TYLVGQKNNUHXIP-MHHARFCSSA-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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H49NO13
Molecular Weight 811.32
AlogP 3.74
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 218.71
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 78432-77-6
NORMAN SUSDAT
PubChem 155831
ChemSpider 137262.0
CONTENTS