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CAS No.: | 6042-32-6 |
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Name: | TAUROLITHOCHOLIC ACID SODIUM SALT |
Molecular Structure: | |
Formula: | C26H45 N O5 S . Na |
Molecular Weight: | 505.69 |
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; |
Melting Point: | 220-230 °C |
PSA: | 114.91000 |
LogP: | 5.55560 |
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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.