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NSC319667 [[3-hydroxy-6-(hydroxy-sulfomethyl)-4,,5-bis(phenylmethoxy)o

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摘 要:NSC319667 [[3-hydroxy-6-(hydroxy-sulfomethyl)-4,,5-bis(phenylmethoxy)oxan-2-yl]amino]-trimethylazanium,Canonical SMILES: C[N+](C)(C)NC1C(C(C(C(O1)C(O)S(=O)(=O)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O,InChI: InChI=1/C23H32N2O8S/c1-25(2,,3)24-22-18(26)19(31-14-
[Synonyms]
NSC319667
[Structure]
NSC319667 [[3-hydroxy-6-(hydroxy-sulfomethyl)-4,,5-bis(phenylmethoxy)o

[ Properties Computed from Structure]
Molecular Weight497.58172 [g/mol]
Molecular FormulaC23H33N2O8S+
H-Bond Donor4
H-Bond Acceptor9
Rotatable Bond Count10
Exact Mass497.195762
MonoIsotopic Mass497.195762
Topological Polar Surface Area135
Heavy Atom Count34
Formal Charge1
Complexity714
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count6
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [[3-hydroxy-6-(hydroxy-sulfomethyl)-4,
5-bis(phenylmethoxy)oxan-2-yl]amino]-trimethylazanium
Canonical SMILES: C[N+](C)(C)NC1C(C(C(C(O1)C(O)S(=O)(=O)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
InChI: InChI=1/C23H32N2O8S/c1-25(2,
3)24-22-18(26)19(31-14-16-10-6-4-7-11-16)20(21(33-22)23(27)34(28,
29)30)32-15-17-12-8-5-9-13-17/h4-13,18-24,26-27H,14-15H2,
1-3H3/p+1/fC23H33N2O8S/h28H/q+1

 
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