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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H47N5O14
Molecular Weight 761.7728
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TIGECYCLINE GLUCURONIDE, (4R)-

SMILES

[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3C(=O)C1=C(O)[C@]5(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@]5([H])C2)N(C)C

InChI

InChIKey=JGJKQJNAUCEALV-FYYJDNQRSA-N
InChI=1S/C35H47N5O14/c1-34(2,3)37-11-17(41)38-15-10-16(39(4)5)13-8-12-9-14-21(40(6)7)23(43)20(31(36)49)30(48)35(14,52)29(47)18(12)22(42)19(13)27(15)53-33-26(46)24(44)25(45)28(54-33)32(50)51/h10,12,14,21,24-26,28,33,37,43-47,52H,8-9,11H2,1-7H3,(H2,36,49)(H,38,41)(H,50,51)/t12-,14-,21+,24-,25-,26+,28-,33+,35-/m0/s1

HIDE SMILES / InChI

Molecular Formula C35H47N5O14
Molecular Weight 761.7728
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Patents
Substance Class Chemical
Created
by admin
on Sat Dec 16 09:03:55 UTC 2023
Edited
by admin
on Sat Dec 16 09:03:55 UTC 2023
Record UNII
63Y3VCE252
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TIGECYCLINE GLUCURONIDE, (4R)-
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (5AR,6AS,7R,10AS)-9-(AMINOCARBONYL)-4,7-BIS(DIMETHYLAMINO)-2-((((1,1-DIMETHYLETHYL)AMINO)ACETYL)AMINO)-5,5A,6,6A,7,10,10A,12-OCTAHYDRO-8,10A,11-TRIHYDROXY-10,12-DIOXO-1-NAPHTHACENYL
Systematic Name English
TIGECYCLINE (M2)
Common Name English
Code System Code Type Description
FDA UNII
63Y3VCE252
Created by admin on Sat Dec 16 09:03:55 UTC 2023 , Edited by admin on Sat Dec 16 09:03:55 UTC 2023
PRIMARY
CAS
886219-67-6
Created by admin on Sat Dec 16 09:03:55 UTC 2023 , Edited by admin on Sat Dec 16 09:03:55 UTC 2023
PRIMARY
PUBCHEM
54713592
Created by admin on Sat Dec 16 09:03:55 UTC 2023 , Edited by admin on Sat Dec 16 09:03:55 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
FECAL; PLASMA