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Specioside

CAT: 0926-XCA51490-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XCA51490-01Size:10 mg
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CAS Number
72514-90-0
MDL Number
MFCD20261068
Smiles
C1=COC (C2C1C (C3C2 (O3) CO) OC (=O) C=CC4=CC=C (C=C4) O) OC5C (C (C (C (O5) CO) O) O) O
Molecular Formula
C24H28O12
Molecular Weight
508.5 g/mol
Controlled
No

Chemical Information

Specioside

Specioside is a cinnamate ester.

CAS Number72514-90-0
PubChem CID11948661
IUPAC Name[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC24H28O12
Molecular Weight508.5
XLogP-0.9
Topological Polar Surface Area188
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity856
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKey
SKNVKBJSSSJNCI-UIBFFPKISA-N
Chemical Structure
2D Structure
2D structure of Specioside
CAS: 72514-90-0
CID: 11948661
Formula: C24H28O12
MW: 508.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.5
XLogP3-0.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass508.15807632
Monoisotopic Mass508.15807632
Topological Polar Surface Area188 Ų
Heavy Atom Count36
Formal Charge0
Complexity856
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN5044Specioside
583090Specioside B

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