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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(C=C1)C=C3C4=C(CC[N+]3=C2)C=C5OCOC5=C4.C[C@H](CCC([O-])=O)[C@H]6CC[C@H]7[C@@H]8[C@@H](O)C[C@@H]9C[C@H](O)CC[C@]9(C)[C@H]8CC[C@]67C

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
MOL RATIO 1 MOL RATIO (average)
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
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
VM8KQ3W8GM
Record Status Validated (UNII)
Record Version