U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H39NO7S
Molecular Weight 509.655
Optical Activity ( - )
Defined Stereocenters 7 / 7
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of EPOTHILONE E

SMILES

[H][C@@]12CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H](C[C@]1([H])O2)C(\C)=C\C3=CSC(CO)=N3

InChI

InChIKey=FCCNKYGSMOSYPV-OKOHHBBGSA-N
InChI=1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H39NO7S
Molecular Weight 509.655
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:11:33 GMT 2023
Edited
by admin
on Sat Dec 16 18:11:33 GMT 2023
Record UNII
UK5H6YZZ8A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EPOTHILONE E
Common Name English
(-)-EPOTHILONE E
Common Name English
4,17-DIOXABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE, 7,11-DIHYDROXY-3-((1E)-2-(2-(HYDROXYMETHYL)-4-THIAZOLYL)-1-METHYLETHENYL)-8,8,10,12-TETRAMETHYL-, (1S,3S,7S,10R,11S,12S,16R)-
Systematic Name English
(1S,3S,7S,10R,11S,12S,16R)-7,11-DIHYDROXY-3-((1E)-2-(2-(HYDROXYMETHYL)-4-THIAZOLYL)-1-METHYLETHENYL)-8,8,10,12-TETRAMETHYL-4,17-DIOXABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE
Systematic Name English
Code System Code Type Description
FDA UNII
UK5H6YZZ8A
Created by admin on Sat Dec 16 18:11:33 GMT 2023 , Edited by admin on Sat Dec 16 18:11:33 GMT 2023
PRIMARY
CAS
201049-37-8
Created by admin on Sat Dec 16 18:11:33 GMT 2023 , Edited by admin on Sat Dec 16 18:11:33 GMT 2023
PRIMARY
PUBCHEM
9806341
Created by admin on Sat Dec 16 18:11:33 GMT 2023 , Edited by admin on Sat Dec 16 18:11:33 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY