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Gastrodin Impurity 13

CAT: 1299-RM-G190413-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G190413-01Size:10 mg
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CAS Number
1582311-14-5
Synonyms
(2R,3R,4S,5R,6R) -2- (acetoxymethyl) -6- (((2R,3R,4S,5R,6S) -4,5-diacetoxy-2- (acetoxymethyl) -6- (dodecyloxy) tetrahydro-2H-pyran-3-yl) oxy) tetrahydro-2H-pyran-3,4,5-triyl triacetate
Molecular Formula
C38H60O18
Molecular Weight
804.88
Target Alternative Name
Gastrodin
Product Name Synonym
(2R,3R,4S,5R,6R) -2- (acetoxymethyl) -6- (((2R,3R,4S,5R,6S) -4,5-diacetoxy-2- (acetoxymethyl) -6- (dodecyloxy) tetrahydro-2H-pyran-3-yl) oxy) tetrahydro-2H-pyran-3,4,5-triyl triacetate

Chemical Information

Gastrodin Impurity 13
CAS Number1582311-14-5
PubChem CID177836427
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-dodecoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC38H60O18
Molecular Weight804.9
XLogP4.9
Topological Polar Surface Area221
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Heavy Atom Count56
Formal Charge0
Complexity1290
SMILES
CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C38H60O18/c1-9-10-11-12-13-14-15-16-17-18-19-46-37-35(52-27(7)44)34(51-26(6)43)32(30(54-37)21-48-23(3)40)56-38-36(53-28(8)45)33(50-25(5)42)31(49-24(4)41)29(55-38)20-47-22(2)39/h29-38H,9-21H2,1-8H3/t29-,30-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1
InChIKey
GXUJQPSLDRZJMG-HJNYCSSXSA-N
Chemical Structure
2D Structure
2D structure of Gastrodin Impurity 13
CAS: 1582311-14-5
CID: 177836427
Formula: C38H60O18
MW: 804.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight804.9
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Exact Mass804.37796506
Monoisotopic Mass804.37796506
Topological Polar Surface Area221 Ų
Heavy Atom Count56
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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