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trans-Feruloylstigmastanol

CAT: 0572-TRC-F309520-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F309520-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117857-70-2
Synonyms
Stigmastan-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, [3beta(E),5alpha]-Sitostanyl Ferulate; Stigmastanol trans-Ferulate; (E)-(3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Hazard Statement
Fatal in contact with skin; UN number: UN2811; Packing Group: II
Purity
>95% (HPLC)
Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)\C=C\c5ccc(O)c(OC)c5)C(C)C
Molecular Formula
C39H60O4
Molecular Weight
592.89
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Sitostanyl ferulate
CAS Number117857-70-2
PubChem CID11227138
IUPAC Name[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC39H60O4
Molecular Weight592.9
XLogP12.4
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity959
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[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/C39H60O4/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/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31+,32-,33+,34+,38+,39-/m1/s1
InChIKey
RAKOKKNCCBUUMP-HNBUMGCJSA-N
Chemical Structure
2D Structure
2D structure of Sitostanyl ferulate
CAS: 117857-70-2
CID: 11227138
Formula: C39H60O4
MW: 592.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.9
XLogP312.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count11
Exact Mass592.44916039
Monoisotopic Mass592.44916039
Topological Polar Surface Area55.8 Ų
Heavy Atom Count43
Formal Charge0
Complexity959
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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