2-{[(3a,5b,7a,12a)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

Catalog No: FT-0689146

CAS No: 145-42-6

Chemical Name: 2-{[(3a,5b,7a,12a)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Molecular Formula: C26H44NNaO7S
Molecular Weight: 537.7
InChI Key: JAJWGJBVLPIOOH-IZYKLYLVSA-M
InChI: InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Refractive_Index:	23 ° (C=3, H2O)
FW:	537.685
Melting_Point:	230 °C
Computational_Chemistry:	['四计算化学数据 ', '1 . XlogP 22 ', '2 . Hydrogen Bond Donor Count 5 ', '3 . Hydrogen Bond Acceptor Count 7 ', '4 . Rotatable Bond Count 7 ', '5 . TPSA 144 ', '6 . Heavy Atom Count 35 ', '7 . Topological Polar Surface Area 0 ', '8 . Complexity 891 ', '9 . Isotope Atom Count 0 ', '10 . Defined Atom Stereocenter Count 11 ', '11 . Undefined Atom Stereocenter Count 0 ', '12 . Defined Bond Stereocenter Count 0 ', '13 . Undefined Bond Stereocenter Count 0 ', '14 . Covalently-Bonded Unit Count 1']
LogP:	3.49720
Water_Solubility:	> 250 g/L (20 ºC)
PSA:	155.37000
MF:	C26H44NNaO7S
More_Info:	['一物性数据 ', '1 . Appearance Colourless 结晶(含15or 2分子结晶Water )。先甜而后苦。有吸湿性。有刺激性。 ', '2 . Melting point（℃）230℃(分解)。 ', '3. Specific rotation（º）23º ', '4 . Solubility 易Soluble in Water and Ethanol ，Insoluble in Ethyl ether 。']
Exact_Mass:	537.273621