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Deacetylasperulosidic acid methyl ester

CAT: 1407-AB0688Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0688Size:20 mg
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CAS Number
52613-28-2
Purity
98% (HPLC)
Molecular Formula
C17H24O11
Molecular Weight
404.368

Chemical Information

Deacetyl asperulosidic acid methyl ester

Deacetyl asperulosidic acid methyl ester has been reported in Oldenlandia herbacea var. herbacea, Gardenia jasminoides, and other organisms with data available.

CAS Number52613-28-2
PubChem CID6325021
IUPAC Namemethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H24O11
Molecular Weight404.4
XLogP-3.5
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity647
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
InChIKey
WSGPLSDARZNMCW-FCVLBCLDSA-N
Chemical Structure
2D Structure
2D structure of Deacetyl asperulosidic acid methyl ester
CAS: 52613-28-2
CID: 6325021
Formula: C17H24O11
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP3-3.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass404.13186158
Monoisotopic Mass404.13186158
Topological Polar Surface Area175 Ų
Heavy Atom Count28
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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