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Kanokoside D

CAT: 0013-GTR19229172-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229172-02Size:2 mg
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Description
Kanokoside D
CAS Number
64703-88-4
Smiles
[H][C@]12C[C@H] (O) [C@@H] (CO) [C@@]1 ([H]) [C@H] (OC (=O) CC (C) C) OC=C2CO[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C27H44O16
Molecular Weight
624.633
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kanokoside D

Kanokoside D is a terpene glycoside.

CAS Number64703-88-4
PubChem CID46173908
IUPAC Name[(1S,4aS,6S,7R,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Molecular FormulaC27H44O16
Molecular Weight624.6
XLogP-3.3
Topological Polar Surface Area255
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity948
SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@H]2CO)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1
InChIKey
AKTRFOPOAKDICT-GHHIWPQQSA-N
Chemical Structure
2D Structure
2D structure of Kanokoside D
CAS: 64703-88-4
CID: 46173908
Formula: C27H44O16
MW: 624.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.6
XLogP3-3.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass624.26293531
Monoisotopic Mass624.26293531
Topological Polar Surface Area255 Ų
Heavy Atom Count43
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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