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Complanatoside A

CAT: 0013-GTR19159617-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159617-06Size:25 mg
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Description
Complanatoside A is a flavonol glycoside isolated from Astragalus complanatus.
CAS Number
146501-37-3
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : ≥ 35.7 mg/mL (55.56 mM)
Smiles
C1 (c (c (=O) c2c (cc (cc2o1) O) O) O[C@@H]1O[C@@H] ([C@H] ([C@@H] ([C@H]1O) O) O) CO) c1ccc (cc1) O[C@@H]1O[C@@H] ([C@H] ([C@@H] ([C@H]1O) O) O) CO
Molecular Formula
C27H30O18
Molecular Weight
642.5
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Complanatoside A

2-(3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one has been reported in Picea abies with data available.

CAS Number146501-37-3
PubChem CID101682254
IUPAC Name2-[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC27H30O18
Molecular Weight642.5
XLogP-1.8
Topological Polar Surface Area306
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity1060
SMILES
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O18/c28-5-13-16(34)19(37)21(39)26(42-13)44-24-10(32)1-7(2-11(24)33)23-25(18(36)15-9(31)3-8(30)4-12(15)41-23)45-27-22(40)20(38)17(35)14(6-29)43-27/h1-4,13-14,16-17,19-22,26-35,37-40H,5-6H2/t13-,14-,16-,17-,19+,20+,21-,22-,26+,27+/m1/s1
InChIKey
LLVOJEYSNCNXJN-XUAXIHHBSA-N
Chemical Structure
2D Structure
2D structure of Complanatoside A
CAS: 146501-37-3
CID: 101682254
Formula: C27H30O18
MW: 642.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.5
XLogP3-1.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count7
Exact Mass642.14321410
Monoisotopic Mass642.14321410
Topological Polar Surface Area306 Ų
Heavy Atom Count45
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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