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(E) -Aldosecologanin

CAT: 0804-HY-N0965Size: 1 EachDry Ice: NoHazardous: No
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Description
(E) -Aldosecologanin is a Iridoids product that can be isolated from the herbs of Lonicera japonica[1].
CAS Number
471271-55-3
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/e-aldosecologanin.html
Smiles
C=C[C@@H]([C@@H](OC=C1C(OC)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]1C/C=C([C@H]3[C@H]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C=C)/C=O
Molecular Formula
C34H46O19
Molecular Weight
758.72
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

methyl (2S,3R,4S)-3-ethenyl-4-((E)-3-((2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-4-yl)-4-oxobut-2-enyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate

CID 45783101 has been reported in Lonicera japonica and Strychnos spinosa with data available.

CAS Number471271-55-3
PubChem CID45783101
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-[(E)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular FormulaC34H46O19
Molecular Weight758.7
XLogP-2.1
Topological Polar Surface Area287
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Heavy Atom Count53
Formal Charge0
Complexity1410
SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(/C=O)\[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7-/t15-,16-,17+,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1
InChIKey
MWLKXILGJPSPKZ-YAKFNBHDSA-N
Chemical Structure
2D Structure
2D structure of methyl (2S,3R,4S)-3-ethenyl-4-((E)-3-((2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-4-yl)-4-oxobut-2-enyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate
CAS: 471271-55-3
CID: 45783101
Formula: C34H46O19
MW: 758.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight758.7
XLogP3-2.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Exact Mass758.26332923
Monoisotopic Mass758.26332923
Topological Polar Surface Area287 Ų
Heavy Atom Count53
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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