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Cornuside 10mg

CAT: 0628-A14588-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14588-10Size:10 mg
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CAS Number
131189-57-6

Chemical Information

Cornuside

Cornuside has been reported in Phellodendron amurense and Cornus officinalis with data available.

CAS Number131189-57-6
PubChem CID131348
IUPAC Namemethyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Molecular FormulaC24H30O14
Molecular Weight542.5
XLogP-0.2
Topological Polar Surface Area222
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity851
SMILES
COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16+,18+,19-,20+,23+,24-/m0/s1
InChIKey
SMTKSCGLXONVGL-ZEIULZLQSA-N
Chemical Structure
2D Structure
2D structure of Cornuside
CAS: 131189-57-6
CID: 131348
Formula: C24H30O14
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP3-0.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass542.16355563
Monoisotopic Mass542.16355563
Topological Polar Surface Area222 Ų
Heavy Atom Count38
Formal Charge0
Complexity851
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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