Sulfolithocholic acid supplier

Name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
EINECS
CAS No. 34669-57-3
Density 1.23 g/cm³
Solubility
Melting Point
Formula C₂₄H₄₀O₆S
Boiling Point
Molecular Weight 456.644
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3a-Sulfate-5b-cholan-24-oic acid;Lithocholicacid 3-O-sulfate;Lithocholic acid 3a-sulfate;Sulfolithocholic acid;
PSA 109.28000
LogP 6.41500

Sulfolithocholic acid Specification

The Sulfolithocholic acid, with the CAS registry number 34669-57-3, is also known as Cholan-24-oic acid, 3-(sulfooxy)-, (3a-alpha,5-beta)-. This chemical's molecular formula is C₂₄H₄₀O₆S and molecular weight is 456.6358. Its IUPAC name is called (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid. In addition, its classification code is Mutation Data.

Physical properties of Sulfolithocholic acid: (1)ACD/LogP: 6.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 118.616 cm³; (14)Molar Volume: 368.954 cm³; (15)Surface Tension: 52.058 dyne/cm; (16)Density: 1.238 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C
(2)Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
(3)InChI: InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
(4)InChIKey: AXDXVEYHEODSPN-HVATVPOCSA-N

Product Name

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Sulfolithocholic acid Specification

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