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Oleonuezhenide

CAT: 0013-GTR19206889-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206889-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Oleonuezhenide
CAS Number
112693-21-7
Purity
95.0% (HPLC&TLC)
Notes
For research use only.
Applications Notes
Grade: CRS

Chemical Information

Oleonuezhenide

from Ligustrum lucidum; structure in first source

CAS Number112693-21-7
PubChem CID23843954
IUPAC Namemethyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Molecular FormulaC48H64O27
Molecular Weight1073.0
XLogP-3.5
Topological Polar Surface Area402
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count27
Rotatable Bond Count23
Heavy Atom Count75
Formal Charge0
Complexity2050
SMILES
C/C=C\1/C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)OC(=O)CC\5C(=COC(/C5=C\C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC)O)O
InChI
InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5-,23-6-/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44?,45?,46+,47+,48-/m1/s1
InChIKey
MFZDFMOKBMJUGB-HHKUBXQUSA-N
Chemical Structure
2D Structure
2D structure of Oleonuezhenide
CAS: 112693-21-7
CID: 23843954
Formula: C48H64O27
MW: 1073.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1073.0
XLogP3-3.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count27
Rotatable Bond Count23
Exact Mass1072.36349676
Monoisotopic Mass1072.36349676
Topological Polar Surface Area402 Ų
Heavy Atom Count75
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MEA69321-01Oleonuezhenide

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