Sucrosofate Ammonium

Synopsis, Chemistry

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Also known as: Schembl145070

Molecular Formula

C₁₂H₂₂O₃₅S₈

Molecular Weight

982.8 g/mol

InChI Key

WEPNHBQBLCNOBB-FZJVNAOYSA-N

1 2D Structure

Sucrosofate Ammonium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

2.1.2 InChI

InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1

2.1.3 InChI Key

WEPNHBQBLCNOBB-FZJVNAOYSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@@H]([C@@H]([C@@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl145070

2.3 Create Date

2010-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₃₅S₈
Molecular Weight	982.8 g/mol
XLogP3	-8.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	21
Exact Mass	981.7707318 g/mol
Monoisotopic Mass	981.7707318 g/mol
Topological Polar Surface Area	604 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	2230
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1