1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-2-[2-[2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl]oxy-2-oxoethyl]dec-3-enoic acid

2.1.2 InChI

InChI=1S/C39H66O23/c1-5-6-7-8-9-10-11-18(36(51)52)12-23(43)60-35-30(50)32(54-4)20(14-41)58-39(35)62-34-22(16-55-37-28(48)26(46)31(53-3)19(13-40)57-37)59-38(29(49)27(34)47)61-33-21(15-42)56-17(2)24(44)25(33)45/h10-11,17-22,24-35,37-42,44-50H,5-9,12-16H2,1-4H3,(H,51,52)/b11-10+

2.1.3 InChI Key

VYMFEDXTTBBWFU-ZHACJKMWSA-N

2.1.4 Canonical SMILES

CCCCCCC=CC(CC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)C)CO)COC4C(C(C(C(O4)CO)OC)O)O)CO)OC)O)C(=O)O

2.1.5 Isomeric SMILES

CCCCCC/C=C/C(CC(=O)OC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)C)CO)COC4C(C(C(C(O4)CO)OC)O)O)CO)OC)O)C(=O)O

2.2 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₆O₂₃
Molecular Weight	902.9 g/mol
XLogP3	-3.9
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	23
Exact Mass	902.39948835 g/mol
Monoisotopic Mass	902.39948835 g/mol
Topological Polar Surface Area	349 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	21
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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