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Caryptoside

CAT: 0926-FC65923-04Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-FC65923-04Size:250 mg
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CAS Number
139687-24-4
MDL Number
MFCD00238556
Smiles
COC (=O) C1=CO[C@@H] (O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H]3[C@@H]1C[C@H] (O) [C@]3 (C) O
Molecular Formula
C17H26O11
Molecular Weight
406.38 g/mol
Controlled
No

Chemical Information

Caryoptoside

Caryoptoside has been reported in Pedicularis muscicola and Lamium flexuosum with data available.

CAS Number139687-24-4
PubChem CID15726439
IUPAC Namemethyl (1S,6S,7R)-6,7-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@H](CC2C1[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)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6?,8-,9+,10?,11-,12+,13-,15+,16+,17+/m1/s1
InChIKey
VIXATJMNFXMPDC-BEZJANDHSA-N
Chemical Structure
2D Structure
2D structure of Caryoptoside
CAS: 139687-24-4
CID: 15726439
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 Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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