AG002VY5

2864-50-8 | Cholest-5-en-3-ol (3β)-, 3-(hydrogen sulfate), sodium salt (1:1)

AG002VY5

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CAS Number	2864-50-8
Catalog Number	AG002VY5(AGN-PC-0R4AQ7)
Chemical Name	Cholest-5-en-3-ol (3β)-, 3-(hydrogen sulfate), sodium salt (1:1)
IUPAC Name	sodium;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
InChI	InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1
InChI Key	LMPVQXVJTZWENW-KPNWGBFJSA-M
MDL Number	MFCD00079091
Molecular Formula	C27H45NaO4S
Molecular Weight	488.6986
SMILES	O=S(O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@@H](CCCC(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1)([O-])=O.[Na+]
UNII	87FG30X25H
Synonyms	Cholesteryl sodium sulfate, Sodium cholesteryl sulfate, 2864-50-8, UNII-87FG30X25H, Cholesterol 3-sulfate sodium salt, Sodium Cholesterol 3-sulfate, Cholesteryl sulfate sodium salt, 87FG30X25H, 5-Cholesten-3beta-ol sulfate sodium salt, MFCD00079091, Cholest-5-en-3-ol (3beta)-, hydrogen sulfate, sodium salt, Sodium Cholesteryl Sulphate, SCHEMBL158707, BICL4238, 3beta-Cholesteryl sodium sulfate, CTK8C6531, AKOS015856623, AKOS015917524, 5-Cholesten-3|A-ol sulfate sodium salt, TC-062704, FT-0082781, ST24046319, Cholesterol-3-sulfate, sodium salt, Min. 95%, I14-9616, J-017176, C27H46S.Na, C27-H46-S.Na, Cholesterol-3-sulphate sodium salt, CID3083784, Cholesterol, hydrogen sulfate, sodium salt, Cholest-5-en-3-ol (3.beta.)-, hydrogen sulfate, sodium salt,

Complexity	819
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	488.294g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	488.703g/mol
Monoisotopic Mass	488.294g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	74.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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