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Sodium taurolithocholate

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Name

Sodium taurolithocholate

EINECS N/A
CAS No. 6042-32-6 Density N/A
PSA 114.91000 LogP 5.55560
Solubility N/A Melting Point 220-230 °C
Formula C26H45 N O5 S . Na Boiling Point N/A
Molecular Weight 505.69 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6042-32-6 (TAUROLITHOCHOLIC ACID SODIUM SALT) Hazard Symbols N/A
Synonyms

Ethanesulfonicacid, 2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-,monosodium salt (9CI);Taurine, N-(3a-hydroxy-5b-cholan-24-oyl)-, monosodium salt (8CI);Taurolithocholic acid, sodiumsalt (6CI,7CI);NSC 681057;Sodium taurolithocholate;

 

Sodium taurolithocholate Specification

The Sodium taurolithocholate,with the CAS registry number 6042-32-6,is also known as Taurolithocholic acid sodium salt.It belongs to the product categories of Intermediates and fine chemicals.This chemical's molecular formula is C26H45NNaO5S and molecular weight is 506.69.

Physical properties about Sodium taurolithocholate are:
(1)ACD/LogP: 4.141; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8.

You can still convert the following datas into molecular structure:
(1)SMILES:CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na];
(2)InChI:InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1;
(3)InChIKey:YWXCPBUMOMIAJB-HRHHVWJRSA-N.

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