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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H53NO9
Molecular Weight 595.7658
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-ACETYLGLUCOSAMINYL URSODEOXYCHOLIC ACID

SMILES

C[C@]([H])(CCC(=O)O)[C@@]1([H])CC[C@@]2([H])[C@@]3([H])[C@]([H])(CC[C@]12C)[C@@]4(C)CC[C@]([H])(C[C@@]4([H])C[C@]3([H])O[C@@]5([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(CO)O5)O)O)N=C(C)O)O

InChI

InChIKey=OJWRORNYMMWQQM-ISPNGHFPSA-N
InChI=1S/C32H53NO9/c1-16(5-8-25(37)38)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(36)13-18(31)14-23(26)41-30-27(33-17(2)35)29(40)28(39)24(15-34)42-30/h16,18-24,26-30,34,36,39-40H,5-15H2,1-4H3,(H,33,35)(H,37,38)/t16-,18+,19-,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/m1/s1

HIDE SMILES / InChI

Molecular Formula C32H53NO9
Molecular Weight 595.7658
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:38:14 UTC 2021
Edited
by admin
on Sat Jun 26 06:38:14 UTC 2021
Record UNII
6QF4KW8OG7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-ACETYLGLUCOSAMINYL URSODEOXYCHOLIC ACID
Common Name English
(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-(((2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)-3-HYDROXY-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
Common Name English
CHOLAN-24-OIC ACID, 7-((2-(ACETYLAMINO)-2-DEOXY-.BETA.-D-GLUCOPYRANOSYL)OXY)-3-HYDROXY-, (3.ALPHA.,5.BETA.,7.BETA.)-
Common Name English
Code System Code Type Description
PUBCHEM
76960933
Created by admin on Sat Jun 26 06:38:14 UTC 2021 , Edited by admin on Sat Jun 26 06:38:14 UTC 2021
PRIMARY
CAS
145624-10-8
Created by admin on Sat Jun 26 06:38:14 UTC 2021 , Edited by admin on Sat Jun 26 06:38:14 UTC 2021
PRIMARY
FDA UNII
6QF4KW8OG7
Created by admin on Sat Jun 26 06:38:14 UTC 2021 , Edited by admin on Sat Jun 26 06:38:14 UTC 2021
PRIMARY
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