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

Details

Stereochemistry UNKNOWN
Molecular Formula C27H42N2O6S
Molecular Weight 522.697
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 8
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 11-HYDROXY IXABEPILONE

SMILES

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

InChI

InChIKey=SSRGMBWLTNZGOZ-TXLMAMAASA-N
InChI=1S/C27H42N2O6S/c1-14(8-18-13-36-17(4)28-18)20-10-22-27(7,35-22)12-19(30)9-15(2)24(33)16(3)25(34)26(5,6)21(31)11-23(32)29-20/h8,13,15-16,19-22,24,30-31,33H,9-12H2,1-7H3,(H,29,32)/b14-8+/t15-,16+,19?,20-,21-,22-,24-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H42N2O6S
Molecular Weight 522.697
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 7 / 8
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 12:59:36 UTC 2023
Edited
by admin
on Thu Jul 06 12:59:36 UTC 2023
Record UNII
UV7UR3J2NS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
11-HYDROXY IXABEPILONE
Common Name English
17-OXA-4-AZABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE, 7,11,14-TRIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((1E)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-, (1S,3S,7S,10R,11S,12S,16R)-
Systematic Name English
(1S,3S,7S,10R,11S,12S,16R)-7,11,14-TRIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-((1E)-1-METHYL-2-(2-METHYL-4-THIAZOLYL)ETHENYL)-17-OXA-4-AZABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE
Systematic Name English
Code System Code Type Description
CAS
1221969-53-4
Created by admin on Thu Jul 06 12:59:36 UTC 2023 , Edited by admin on Thu Jul 06 12:59:36 UTC 2023
PRIMARY
PUBCHEM
156028064
Created by admin on Thu Jul 06 12:59:36 UTC 2023 , Edited by admin on Thu Jul 06 12:59:36 UTC 2023
PRIMARY
FDA UNII
UV7UR3J2NS
Created by admin on Thu Jul 06 12:59:36 UTC 2023 , Edited by admin on Thu Jul 06 12:59:36 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
FECAL; PLASMA; URINE