Neohancoside A
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Basic information
- CAS
134553-54-1- Standard SMILES
C=CC(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
OKNPZRJNRSGKME-XEGIVNTOSA-N- Molecular formula
- C21H36O10
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.23084734
Overview
from Cynanchum hancockianum; structure given in first source
Names & identifiers
- Preferred name
- Neohancoside A
- IUPAC
- (2S,3R,4S,5S,6R)-2-(3,7-dimethylocta-1,6-dien-3-yloxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
- English name
- neohancoside A
- Molecular formula
- C21H36O10
- Molecular weight
- 448.51
Names & synonyms
Neohancoside A134553-54-1beta-D-Glucopyranoside, 1-ethenyl-1,5-dimethyl-4-hexenyl 6-O-beta-D-xylopyranosyl-RefChem:927619linalyl beta-primeverosidelinaloyl beta-primerverosidelinalyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranosideDTXSID609286703,7-Dimethylocta-1,6-dien-3-yl 6-O-pentopyranosylhexopyranoside3,7-Dimethylocta-1,6-dien-3-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranosideβ-D-Glucopyranoside, (1R)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl 6-O-β-D-xylopyranosyl-
Database identifiers
- CAS
134553-54-1- PubChem CID
- 131802
- DTXSID
DTXSID60928670- Nikkaji
- J872.361C
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 609
Physicochemical properties
- Boiling point
- 652.4 · 652.4±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 12.89 · 12.89±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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