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Acetylacteoside

CAT: 0013-GTR19277701-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277701-01Size:50 mg
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Description
Acetylacteoside is a natural product that can be used in life science research.
CAS Number
441769-43-3
Smiles
O ([C@H]1[C@H] (OC (/C=C/C2=CC (O) =C (O) C=C2) =O) [C@@H] (COC (C) =O) O[C@@H] (OCCC3=CC (O) =C (O) C=C3) [C@@H]1O) [C@H]4[C@H] (O) [C@H] (O) [C@@H] (O) [C@H] (C) O4
Molecular Formula
C31H38O16
Molecular Weight
666.62
Notes
For research use only.

Chemical Information

Acetylacteoside

Acetylacteoside has been reported in Harpagophytum procumbens, Tecoma stans var. velutina, and Penstemon centranthifolius with data available.

CAS Number441769-43-3
PubChem CID10462068
IUPAC Name[(2R,3R,4R,5R,6R)-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC31H38O16
Molecular Weight666.6
XLogP0.1
Topological Polar Surface Area251
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Heavy Atom Count47
Formal Charge0
Complexity1040
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)COC(=O)C)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)31(44-14)47-29-27(41)30(42-10-9-17-4-7-19(34)21(36)12-17)45-22(13-43-15(2)32)28(29)46-23(37)8-5-16-3-6-18(33)20(35)11-16/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1
InChIKey
JBGBPOYDCGQCJC-MWKLXWFVSA-N
Chemical Structure
2D Structure
2D structure of Acetylacteoside
CAS: 441769-43-3
CID: 10462068
Formula: C31H38O16
MW: 666.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.6
XLogP30.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Exact Mass666.21598512
Monoisotopic Mass666.21598512
Topological Polar Surface Area251 Ų
Heavy Atom Count47
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-281507Acetylacteoside
FA74397-012'-Acetylacteoside
AB00562-Acetylacteoside
TBZ23156-Acetylacteoside
HY-N0026R2'-Acetylacteoside (Standard)

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