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D-Tocotrienol

CAT: 0127-BUP03701-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03701-05Size:50 mg
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CAS Number
25612-59-3
Synonyms
Delta-Tocotrienol
Purity
=95%
Smiles
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1

Chemical Information

Delta-Tocotrienol

Delta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as an antineoplastic agent, a bone density conservation agent, a radiation protective agent, an anti-inflammatory agent, an apoptosis inducer, a NF-kappaB inhibitor, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a vitamin E and a tocotrienol.

CAS Number25612-59-3
PubChem CID5282350
IUPAC Name(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Molecular FormulaC27H40O2
Molecular Weight396.6
XLogP8.6
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity596
SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI
InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
InChIKey
ODADKLYLWWCHNB-LDYBVBFYSA-N
Chemical Structure
2D Structure
2D structure of Delta-Tocotrienol
CAS: 25612-59-3
CID: 5282350
Formula: C27H40O2
MW: 396.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP38.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass396.302830514
Monoisotopic Mass396.302830514
Topological Polar Surface Area29.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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