CAS No.11006-55-6,SODIUM TAUROGLYCOCHOLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	11006-55-6
Name:	SODIUM TAUROGLYCOCHOLATE

Formula:	C28H47N2NaO8S
Molecular Weight:	594.74
Synonyms:	SODIUM TAUROGLYCOCHOLATE;2-[[[[(3a,5b,7a,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]acetyl]amino]-ethanesulfonic acid monosodium salt;BileSaltCertified;tauroglycocholic acid;3,7,12-trihydroxy-, monosodium salt, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-Cholan-24-oic acid;cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3-alpha,5-beta,7-al,12-alpha)-ph;cholic acid, monosodium salt;ds-na;sodium cholic acid;
EINECS:	234-243-0
Density:	1.422g/mLat 25°C(lit.)
Boiling Point:	202-203°C(lit.)
Flash Point:	205°F
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	184.47000
LogP:	3.00430

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Chemistry

Molecule structure of Tauroglycocholic acid, sodium salt (CAS NO.11006-55-6):

IUPAC Name: Sodium;2-[[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]acetyl]amino]ethanesulfonic acid
Molecular Weight: 595.74409 g/mol
Molecular Formula: C₂₈H₄₈N₂NaO₈S
H-Bond Donor: 6
H-Bond Acceptor: 8
Rotatable Bond Count: 9
Tautomer Count: 5
Exact Mass: 595.302907
MonoIsotopic Mass: 595.302907
Topological Polar Surface Area: 173
Heavy Atom Count: 40
Canonical SMILES: CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O).
[Na]
Isomeric SMILES: C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]
[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na]
InChI: InChI=1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1
InChIKey: WKHLLIRETSZJBP-QRPKJZHMSA-N
EINECS of Tauroglycocholic acid, sodium salt (CAS NO.11006-55-6): 234-243-0

Specification

Tauroglycocholic acid, sodium salt (CAS NO.11006-55-6) is also named as Ethanesulfonic acid, 2-(((((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)acetyl)amino)-, monosodium salt ; Tauroglycolic acid, sodium salt .