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Pteroside D

CAT: 0926-KBA94338-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-KBA94338-01Size:5 mg
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CAS Number
35943-38-5
MDL Number
MFCD20274804
Smiles
CC1=CC2=C (C (=C1CCOC3C (C (C (C (O3) CO) O) O) O) C) C (=O) C (C2O) (C) C
Molecular Formula
C21H30O8
Molecular Weight
410.5 g/mol
Controlled
No

Chemical Information

Pteroside D

Pteroside D is a glycoside.

CAS Number35943-38-5
PubChem CID169738
IUPAC Name(3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
Molecular FormulaC21H30O8
Molecular Weight410.5
XLogP0.2
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity595
SMILES
CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C([C@H]2O)(C)C
InChI
InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1
InChIKey
TUGWHBZURNWRDG-LNZAMEHWSA-N
Chemical Structure
2D Structure
2D structure of Pteroside D
CAS: 35943-38-5
CID: 169738
Formula: C21H30O8
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight410.5
XLogP30.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass410.19406791
Monoisotopic Mass410.19406791
Topological Polar Surface Area137 Ų
Heavy Atom Count29
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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