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Daphylloside 10mg

CAT: 0628-A16906-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A16906-10Size:10 mg
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CAS Number
14260-99-2

Chemical Information

Daphylloside

Daphylloside is a glycoside and an iridoid monoterpenoid.

CAS Number14260-99-2
PubChem CID21602024
IUPAC Namemethyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC19H26O12
Molecular Weight446.4
XLogP-2.9
Topological Polar Surface Area181
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity748
SMILES
CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
InChIKey
YSOBQIMODQOGKQ-HOZAMIDDSA-N
Chemical Structure
2D Structure
2D structure of Daphylloside
CAS: 14260-99-2
CID: 21602024
Formula: C19H26O12
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP3-2.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass446.14242626
Monoisotopic Mass446.14242626
Topological Polar Surface Area181 Ų
Heavy Atom Count31
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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