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Isobaisseoside

CAT: 1410-M39191-01Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M39191-01Size:1 Each
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Description
Isobaisseoside
CAS Number
167782-21-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
486.4
Molecular Formula
C21H26O13
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Isobaisseoside

Isobaisseoside has been reported in Morus alba with data available.

CAS Number167782-21-0
PubChem CID101929805
IUPAC Name6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Molecular FormulaC21H26O13
Molecular Weight486.4
XLogP-2.3
Topological Polar Surface Area205
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity748
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C=CC(=O)OC4=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C21H26O13/c1-7-14(24)16(26)18(28)20(31-7)30-6-12-15(25)17(27)19(29)21(34-12)33-11-5-10-8(4-9(11)22)2-3-13(23)32-10/h2-5,7,12,14-22,24-29H,6H2,1H3/t7-,12+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
InChIKey
PQTLOQWHUISKOP-AHFMCGDASA-N
Chemical Structure
2D Structure
2D structure of Isobaisseoside
CAS: 167782-21-0
CID: 101929805
Formula: C21H26O13
MW: 486.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.4
XLogP3-2.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass486.13734088
Monoisotopic Mass486.13734088
Topological Polar Surface Area205 Ų
Heavy Atom Count34
Formal Charge0
Complexity748
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

Alternative Products

CatalogName
GTR19260195-01Isobaisseoside

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