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Stigmasteryl Ferulate

CAT: 0572-TRC-S686768-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S686768-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20972-08-1
Synonyms
Stigmasterol Ferulate; 4-hydroxy-3-methoxy-stigmasta-5,22-dien-3β-yl Ester Cinnamic Acid; 4-Hydroxy-3-methoxycinnamate Stigmasterol; (3β,22E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate Stigmasta-5,22-dien-3-ol
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
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@H](C)/C=C/[C@@H](CC)C(C)C)([H])[C@]3(CC2)C
Molecular Formula
C39H56O4
Molecular Weight
588.86
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Stigmasteryl ferulate

stigmasteryl ferulate has been reported in Oryza sativa with data available.

CAS Number20972-08-1
PubChem CID15056831
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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 FormulaC39H56O4
Molecular Weight588.9
XLogP10.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1060
SMILES
CC[C@H](/C=C/[C@@H](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)C(C)C
InChI
InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9+,18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
InChIKey
NMWHNQAIHFWROQ-ZJNYQSGUSA-N
Chemical Structure
2D Structure
2D structure of Stigmasteryl ferulate
CAS: 20972-08-1
CID: 15056831
Formula: C39H56O4
MW: 588.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.9
XLogP310.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass588.41786026
Monoisotopic Mass588.41786026
Topological Polar Surface Area55.8 Ų
Heavy Atom Count43
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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