1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[(2R,3R,4S,5R)-3,4,5-tris(2-hydroxypropoxy)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol

2.1.2 InChI

InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33-,34-,35-,36?/m1/s1

2.1.3 InChI Key

DFJVHKAPIXJTSC-VAPIWYFSSA-N

2.1.4 Canonical SMILES

CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O

2.1.5 Isomeric SMILES

CC(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(C)O)OCC(C)O)OCC(C)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O

2.2 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₇₀O₁₉
Molecular Weight	806.9 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	28
Exact Mass	806.45113000 g/mol
Monoisotopic Mass	806.45113000 g/mol
Topological Polar Surface Area	263 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	986
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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