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Crocin E

CAT: 1407-AB3401Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1407-AB3401Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
58050-17-2
Purity
98% (HPLC)
Molecular Formula
C26H34O9
Molecular Weight
490.549

Chemical Information

beta-D-Glucosyl crocetin

Beta-D-glucosyl 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-glucopyranose. It is a beta-D-glucoside and a dicarboxylic acid monoester. It is functionally related to a beta-D-glucose and a crocetin. It is a conjugate acid of a beta-D-glucosyl crocetin(1-).

CAS Number58050-17-2
PubChem CID10368299
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-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
Molecular FormulaC26H34O9
Molecular Weight490.5
XLogP3.6
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity950
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)O)O)O)/C=C/C=C(\C)/C(=O)O
InChI
InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1
InChIKey
ZVGODNZUEWDIPM-YXRLTKITSA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucosyl crocetin
CAS: 58050-17-2
CID: 10368299
Formula: C26H34O9
MW: 490.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.5
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass490.22028266
Monoisotopic Mass490.22028266
Topological Polar Surface Area154 Ų
Heavy Atom Count35
Formal Charge0
Complexity950
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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