AC1L46SL

calcium bis(3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenoxy]propane-1-sulfonate)

Also Known As: 2-Phthalimidoethyl propionate|1-Propanesulfonic acid, 3-(3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-, calcium salt (2:1)|3-(3,5-Dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-1-propanesulfonic acid calcium salt (2:1)|calcium 3-[3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenoxy]propane-1-sulfonate|Calcium bis(3-{3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenoxy}propane-1-sulfonate)

Molecular Formula	C38H42CaO18S2
Molecular Weight	890.14386 g/mol
LogP	3.5024
Topological Polar Surface Area	324.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	18
Rotatable Bonds	18
Exact Mass	890.14386
Monoisotopic Mass	890.14386
Heavy Atoms	59
Complexity	592.0

Chemical Identifiers

CAS Number	61315-98-8
SMILES	COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OCCCS(=O)(=O)[O-])O)O.[Ca+2]
InChIKey	QYQCMZDVUBLTNS-UHFFFAOYSA-L