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Curcumin Beta-D-Glucuronide Triacetate Methyl Ester

CAT: 0572-TRC-C838515-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C838515-25MGSize:25 mg
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CAS Number
1529769-81-0
Synonyms
4-[(1E,6E)-7-(4-Hydroxy-3-methoxyphenyl)-3,5-dioxo-1,6-heptadien-1-yl]-2-methoxyphenyl beta-D-Glucopyranosiduronic Acid Triacetate Methyl Ester;
Hazard Statement
No Data Available
Smiles
COC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)CC(=O)\C=C\c3ccc(O)c(OC)c3)cc2OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
Molecular Formula
C34H36O15
Molecular Weight
684.64
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Curcumin b-D-Glucuronide Triacetate Methyl Ester
CAS Number1529769-81-0
PubChem CID71315014
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]oxane-2-carboxylate
Molecular FormulaC34H36O15
Molecular Weight684.6
XLogP3.1
Topological Polar Surface Area196
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Heavy Atom Count49
Formal Charge0
Complexity1240
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(C=C(C=C2)/C=C/C(=O)CC(=O)/C=C/C3=CC(=C(C=C3)O)OC)OC)C(=O)OC)OC(=O)C
InChI
InChI=1S/C34H36O15/c1-18(35)45-29-30(46-19(2)36)32(47-20(3)37)34(49-31(29)33(41)44-6)48-26-14-10-22(16-28(26)43-5)8-12-24(39)17-23(38)11-7-21-9-13-25(40)27(15-21)42-4/h7-16,29-32,34,40H,17H2,1-6H3/b11-7+,12-8+/t29-,30-,31-,32+,34+/m0/s1
InChIKey
HRLLMEXRAURVBG-IMLTWFSPSA-N
Chemical Structure
2D Structure
2D structure of Curcumin b-D-Glucuronide Triacetate Methyl Ester
CAS: 1529769-81-0
CID: 71315014
Formula: C34H36O15
MW: 684.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight684.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Exact Mass684.20542044
Monoisotopic Mass684.20542044
Topological Polar Surface Area196 Ų
Heavy Atom Count49
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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