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Garcinol

CAT: 0957-S7151-04Size: 100 mgDry Ice: YesHazardous: No
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CAT#:0957-S7151-04Size:100 mg
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Description
P300PCAFAChEBChE
CAS Number
78824-30-3
Molecular Formula
C38H50O6 38506
Storage Conditions
2 years -80 in solvent

Chemical Information

(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

Garcinol is a monoterpenoid.

CAS Number78824-30-3
PubChem CID5281560
IUPAC Name(1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
Molecular FormulaC38H50O6
Molecular Weight602.8
XLogP10.3
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1300
SMILES
CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C
InChI
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1
InChIKey
DTTONLKLWRTCAB-BZSUNBQASA-N
Chemical Structure
2D Structure
2D structure of (1S,3Z,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
CAS: 78824-30-3
CID: 5281560
Formula: C38H50O6
MW: 602.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.8
XLogP310.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass602.36073931
Monoisotopic Mass602.36073931
Topological Polar Surface Area112 Ų
Heavy Atom Count44
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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