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Campesteryl ferulate

CAT: 0804-HY-W749362Size: 1 EachDry Ice: NoHazardous: No
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Description
Campesteryl ferulate is a component of γ-Oryzanol. Campesteryl ferulate can be extracted from rice bran[1].
CAS Number
20972-07-0
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Others
Smiles
O=C(/C=C/C1=CC(OC)=C(O)C=C1)O[C@@H]2CC3=CC[C@]4([H])[C@@](CC[C@@]5(C)[C@]4([H])CC[C@@]5([H])C(C)CC[C@@H](C)C(C)C)([H])[C@]3(CC2)C
Molecular Formula
C38H56O4
Molecular Weight
576.85
References & Citations
[1]Bao Y, et al. Isolation of campesteryl ferulate and epi-campesteryl ferulate, two components of γ-oryzanol from rice bran. Biosci Biotechnol Biochem. 2013;77 (4) :877-9.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Campesteryl Ferulate

Campesteryl ferulate is a steroid ester.

CAS Number20972-07-0
PubChem CID15056832
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC38H56O4
Molecular Weight576.8
XLogP11.1
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity999
SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
InChI
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
InChIKey
SWIWTAJTJOYCTB-NMYXBGBTSA-N
Chemical Structure
2D Structure
2D structure of Campesteryl Ferulate
CAS: 20972-07-0
CID: 15056832
Formula: C38H56O4
MW: 576.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.8
XLogP311.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass576.41786026
Monoisotopic Mass576.41786026
Topological Polar Surface Area55.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity999
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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