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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H39O4.C20H18NO4
Molecular Weight 727.9253
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Berberine Ursodeoxycholate

SMILES

COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C4=C(CC3)C=C5OCOC5=C4.[H][C@@]67CC[C@H]([C@H](C)CCC([O-])=O)[C@@]6(C)CC[C@@]8([H])[C@@]7([H])[C@@H](O)C[C@]9([H])C[C@H](O)CC[C@]89C

InChI

InChIKey=FHZVFXJRSFLYDY-FUXQPCDDSA-M
InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1

HIDE SMILES / InChI

Molecular Formula C20H18NO4
Molecular Weight 336.3612
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C24H39O4
Molecular Weight 391.5641
Charge -1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:46:14 GMT 2023
Edited
by admin
on Sat Dec 16 14:46:14 GMT 2023
Record UNII
VM8KQ3W8GM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Berberine Ursodeoxycholate
INN  
Official Name English
berberine ursodeoxycholate [INN]
Common Name English
Cholan-24-oic acid, 3,7-dihydroxy-, ion(1-), (3α,5β,7β)-, 5,6-dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium (1:1)
Systematic Name English
9,10-dimethoxy-5,6-dihydro-2H,8H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-ylium 3α,7β-dihydroxy-5β-cholan-24-oate
Systematic Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 509915
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
Code System Code Type Description
FDA UNII
VM8KQ3W8GM
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
CAS
1868138-66-2
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
NCI_THESAURUS
C190490
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
INN
12280
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
PUBCHEM
137552085
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
SMS_ID
300000043801
Created by admin on Sat Dec 16 14:46:14 GMT 2023 , Edited by admin on Sat Dec 16 14:46:14 GMT 2023
PRIMARY
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