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Cholesteryl sulfate sodium

CAT: 0127-BUP16588-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16588-01Size:25 mg
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CAS Number
2864-50-8
Synonyms
Cholesterol 3-Sulfate Sodium Salt, Sodium Cholesteryl Sulfate
Purity
=98%
Smiles
[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O

Chemical Information

Sodium cholesteryl sulfate

See also: Cholesterol sulfate (annotation moved to).

CAS Number2864-50-8
PubChem CID23679068
IUPAC Namesodium [(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
Molecular FormulaC27H45NaO4S
Molecular Weight488.7
Topological Polar Surface Area74.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity818
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]
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
InChIKey
LMPVQXVJTZWENW-KPNWGBFJSA-M
Chemical Structure
2D Structure
2D structure of Sodium cholesteryl sulfate
CAS: 2864-50-8
CID: 23679068
Formula: C27H45NaO4S
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass488.29362537
Monoisotopic Mass488.29362537
Topological Polar Surface Area74.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GL9225-500mgSodium cholesteryl sulfate
HY-111355B-01Cholesteryl sulfate (sodium)
GTR19169224-01Cholesteryl sulfate sodium
FC148002-01Cholesteryl sulfate potassium salt
TRC-S673620-10GSodium Sulfate

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