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Xanthochymol

CAT: 0013-GTR19279284-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279284-01Size:50 mg
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Description
Xanthochymol is an antifungal agent identified in the plant Clusia rosea. It has the capability to induce apoptosis in fungal cells.
CAS Number
52617-32-0
Smiles
C ([C@@H] (CCC (C) =C) C (C) =C) [C@@]12C (=O) [C@@] (CC=C (C) C) (C (=O) C (C (=O) C3=CC (O) =C (O) C=C3) =C1O) C (C) (C) [C@@H] (CC=C (C) C) C2
Molecular Formula
C38H50O6
Molecular Weight
602.81
Notes
For research use only.

Chemical Information

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

See also: (+)-Xanthochymol (annotation moved to); Guttiferone E (annotation moved to).

CAS Number52617-32-0
PubChem CID5476629
IUPAC Name(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
Molecular FormulaC38H50O6
Molecular Weight602.8
XLogP10.6
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity1290
SMILES
CC(=CCC1CC2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=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/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31-
InChIKey
TZZQZCIACNYHBG-MVJHLKBCSA-N
Chemical Structure
2D Structure
2D structure of (3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CAS: 52617-32-0
CID: 5476629
Formula: C38H50O6
MW: 602.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.8
XLogP310.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass602.36073931
Monoisotopic Mass602.36073931
Topological Polar Surface Area112 Ų
Heavy Atom Count44
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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