Sodium cholesteryl sulfate

Catalog	DGS2864508
CAS	2864-50-8
Structure
Synonyms	Cholesteryl sulfate sodium salt; Cholesterol 3-sulfate sodium salt
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
Molecular Weight	488.70
Molecular Formula	C27H45NaO4S
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
Melting Point	178-180 °C
Purity	≥98%
Appearance	Powder
Complexity	819
Exact Mass	488.29362537
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isomeric 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+]
MDL Number	MFCD00079091
Monoisotopic Mass	488.29362537
Rotatable Bond Count	7
Shipping	Ambient temperature
Storage Conditions	-20 °C
Topological Polar Surface Area	74.8 Ų