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

Details

Stereochemistry ABSOLUTE
Molecular Formula C27H42N2O5S
Molecular Weight 506.6999
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of (Z)-IXABEPILONE

SMILES

C[C@@]1([H])CCC[C@]2(C)[C@]([H])(C[C@@]([H])(/C(=C(/[H])\c3csc(C)n3)/C)N=C(C[C@@]([H])(C(C)(C)C(=O)[C@]([H])(C)[C@@]1([H])O)O)O)O2

InChI

InChIKey=FABUFPQFXZVHFB-UFMFRQELSA-N
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11-/t15-,17+,20-,21-,22-,24-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H42N2O5S
Molecular Weight 506.6999
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 Jun 26 13:46:43 UTC 2021
Edited
by admin
on Sat Jun 26 13:46:43 UTC 2021
Record UNII
7G06YGB3VG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(Z)-IXABEPILONE
Common Name English
BMS 590113
Common Name English
(1S,3S,7S,10R,11S,12S,16R)-7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((1Z)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-17-OXA-4-AZABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE
Systematic Name English
17-OXA-4-AZABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE, 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((1Z)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-, (1S,3S,7S,10R,11S,12S,16R)-
Systematic Name English
Code System Code Type Description
PUBCHEM
87307585
Created by admin on Sat Jun 26 13:46:43 UTC 2021 , Edited by admin on Sat Jun 26 13:46:43 UTC 2021
PRIMARY
FDA UNII
7G06YGB3VG
Created by admin on Sat Jun 26 13:46:43 UTC 2021 , Edited by admin on Sat Jun 26 13:46:43 UTC 2021
PRIMARY
CAS
1220999-07-4
Created by admin on Sat Jun 26 13:46:43 UTC 2021 , Edited by admin on Sat Jun 26 13:46:43 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP