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Foeniculoside II

CAT: 0931-TN8283-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8283-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
168010-11-5
Bioactivity
Foeniculoside II is a phenolic compound.
Smiles
OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(OC6OC(CO)C(O)C(O)C6O)C=C7OC(C8=CC=C(O)C=C8)C(C=9C=C(O)C=C(O)C9)C75)C32
Molecular Formula
C48H42O14
Molecular Weight
842.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

beta-D-Glucopyranoside, (2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2',3,3'-tetrahydro-6-hydroxy-2,2'-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4'-bibenzofuran]-6'-yl
CAS Number168010-11-5
PubChem CID172653394
IUPAC Name2-[[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC48H42O14
Molecular Weight842.8
XLogP5.9
Topological Polar Surface Area239
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count62
Formal Charge0
Complexity1450
SMILES
C1=CC(=CC=C1/C=C\C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O
InChI
InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1-
InChIKey
LIMXEMROHIJDBW-RJRFIUFISA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucopyranoside, (2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2',3,3'-tetrahydro-6-hydroxy-2,2'-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4'-bibenzofuran]-6'-yl
CAS: 168010-11-5
CID: 172653394
Formula: C48H42O14
MW: 842.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight842.8
XLogP35.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass842.25745601
Monoisotopic Mass842.25745601
Topological Polar Surface Area239 Ų
Heavy Atom Count62
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes