Tauroursodeoxycholate dihydrate

CAT: 0127-BUP20919-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20919-02Size:50 mg

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CAS Number

117609-50-4

Synonyms

UR 906 dihydrate , Taurolite dihydrate , TUDCA dihydrate , Tauroursodeoxycholic acid dihydrate

MDL Number

MFCD09750398

Purity

=98%

Smiles

C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCC(NCCS(=O)(O)=O)=O)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4([C@](C[C@@H](CC4)O)([H])C[C@@H]3O)C.O.O

Chemical Information

Tauroursodeoxycholic acid dihydrate

CAS Number	117609-50-4
PubChem CID	71306862
IUPAC Name	2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid;dihydrate
Molecular Formula	C26H49NO8S
Molecular Weight	535.7
Topological Polar Surface Area	134
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	858

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.O

InChI

InChI=1S/C26H45NO6S.2H2O/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);2*1H2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;;/m1../s1

InChIKey

BNXLUNVCHFIPFY-GUBAPICVSA-N

Chemical Structure

2D Structure

CAS: 117609-50-4

CID: 71306862

Formula: C26H49NO8S

MW: 535.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	535.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	535.31788869
Monoisotopic Mass	535.31788869
Topological Polar Surface Area	134 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	858
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Catalog	Name
GTR19203036-01	Tauroursodeoxycholate dihydrate
HY-19696B-01	Tauroursodeoxycholate (dihydrate)
HY-19696BR-01	Tauroursodeoxycholate (dihydrate) (Standard)
A24203-500	Tauroursodeoxycholate dihydrate 500mg
A24203-100	Tauroursodeoxycholate dihydrate 100mg
A24203-50	Tauroursodeoxycholate dihydrate 50mg
T2532-01	Tauroursodeoxycholate
T6993-01	Tauroursodeoxycholate sodium
B3275-250	Sodium tauroursodeoxycholate
HY-19696R-01	Tauroursodeoxycholate (Standard)

Tauroursodeoxycholate dihydrate

Chemical Information

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