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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Q423846, 2-[6-[4,5-bis(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Molecular Formula

C₃₂H₆₀O₁₉

Molecular Weight

748.8 g/mol

InChI Key

VUKAUDKDFVSVFT-UHFFFAOYSA-N

1 2D Structure

Hypromellosum

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-[4,5-bis(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

2.1.2 InChI

InChI=1S/C32H60O19/c1-15(34)10-44-14-20-25(27(45-11-16(2)35)29(31(43-8)48-20)46-12-17(3)36)51-32-28(42-7)26(41-6)24(19(49-32)13-39-4)50-30-22(38)21(37)23(40-5)18(9-33)47-30/h15-38H,9-14H2,1-8H3

2.1.3 InChI Key

VUKAUDKDFVSVFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(COCC1C(C(C(C(O1)OC)OCC(C)O)OCC(C)O)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)CO)OC)O)O)OC)OC)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Q423846

2. 2-[6-[4,5-bis(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

2.3 Create Date

2008-07-09

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₆₀O₁₉
Molecular Weight	748.8 g/mol
XLogP3	-3.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	21
Exact Mass	748.37287968 g/mol
Monoisotopic Mass	748.37287968 g/mol
Topological Polar Surface Area	241 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	952
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	18
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1