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Icariside E3

CAT: 0013-GTR19277882-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277882-05Size:5 mg
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Description
Icariside E3 is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
117613-74-8
Smiles
COC1=C (O) C=CC (CC (CO) C2=CC (CCCO) =CC (OC) =C2O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) =C1
Molecular Formula
C26H36O11
Molecular Weight
524.56
Notes
For research use only.

Chemical Information

(2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Number117613-74-8
PubChem CID14135391
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC26H36O11
Molecular Weight524.6
XLogP0.6
Topological Polar Surface Area179
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity654
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)CCCO
InChI
InChI=1S/C26H36O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h5-6,9-11,16,21-24,26-33H,3-4,7-8,12-13H2,1-2H3/t16?,21-,22-,23+,24-,26+/m1/s1
InChIKey
LEGVQDWMCXTVHB-APQHXQEOSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS: 117613-74-8
CID: 14135391
Formula: C26H36O11
MW: 524.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.6
XLogP30.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass524.22576196
Monoisotopic Mass524.22576196
Topological Polar Surface Area179 Ų
Heavy Atom Count37
Formal Charge0
Complexity654
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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