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Shanzhiside methylester 5mg

CAT: 0628-A14766-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14766-5Size:5 mg
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CAS Number
64421-28-9

Chemical Information

Shanzhiside Methyl Ester

Shanzhiside methyl ester is a glycoside and an iridoid monoterpenoid.

CAS Number64421-28-9
PubChem CID13892722
IUPAC Namemethyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H26O11
Molecular Weight406.4
XLogP-2.6
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity624
SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
InChIKey
KKSYAZCUYVRKML-IRDZEPHTSA-N
Chemical Structure
2D Structure
2D structure of Shanzhiside Methyl Ester
CAS: 64421-28-9
CID: 13892722
Formula: C17H26O11
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP3-2.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass406.14751164
Monoisotopic Mass406.14751164
Topological Polar Surface Area175 Ų
Heavy Atom Count28
Formal Charge0
Complexity624
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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