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Poliumoside

CAT: 0127-BUP03301-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
94079-81-9
Purity
=98%
Smiles
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O

Chemical Information

Poliumoside

CID 10373017 has been reported in Penstemon linarioides, Digitalis purpurea, and other organisms with data available.

CAS Number94079-81-9
PubChem CID10373017
IUPAC Name[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC35H46O19
Molecular Weight770.7
XLogP-1.6
Topological Polar Surface Area304
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Heavy Atom Count54
Formal Charge0
Complexity1210
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey
YMWRMAOPKNYHMZ-LLVTZOIGSA-N
Chemical Structure
2D Structure
2D structure of Poliumoside
CAS: 94079-81-9
CID: 10373017
Formula: C35H46O19
MW: 770.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight770.7
XLogP3-1.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass770.26332923
Monoisotopic Mass770.26332923
Topological Polar Surface Area304 Ų
Heavy Atom Count54
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N0033-01Poliumoside
A14752-1Poliumoside 1mg
A14752-50Poliumoside 50mg
371837Poliumoside discontinued
A14752-5Poliumoside 5mg

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