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Crocin 3

CAT: 1299-RG-A261567-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A261567-01Size:10 mg
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CAS Number
55750-85-1
Synonyms
(2E,4E,6E,8E,10E,12E,14E) -2,6,11,15-tetramethyl-16-oxo-16- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- ((((2R,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) methyl) tetrahydro-2H-pyran-2-yl) oxy) hexadeca-2,4,6,8,10,12,14-heptaenoic aci
Molecular Formula
C32H44O14
Molecular Weight
652.69
Product Name Synonym
(2E,4E,6E,8E,10E,12E,14E) -2,6,11,15-tetramethyl-16-oxo-16- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- ((((2R,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) methyl) tetrahydro-2H-pyran-2-yl) oxy) hexadeca-2,4,6,8,10,12,14-heptaenoic aci

Chemical Information

beta-D-gentiobiosyl crocetin

Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a glycoside, a dicarboxylic acid monoester and a disaccharide derivative. It is functionally related to a gentiobiose and a crocetin. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-).

CAS Number55750-85-1
PubChem CID10461942
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
Molecular FormulaC32H44O14
Molecular Weight652.7
XLogP1.5
Topological Polar Surface Area233
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity1250
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O
InChI
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1
InChIKey
VULLCGFNYWDRHL-YJOFKXFJSA-N
Chemical Structure
2D Structure
2D structure of beta-D-gentiobiosyl crocetin
CAS: 55750-85-1
CID: 10461942
Formula: C32H44O14
MW: 652.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.7
XLogP31.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass652.27310607
Monoisotopic Mass652.27310607
Topological Polar Surface Area233 Ų
Heavy Atom Count46
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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