Deacetyltanghinoside
Basic information
- CAS
82145-56-0- Standard SMILES
COC1C(O)C(OC2CCC3(C)C(C2)CC2OC24C3CCC2(C)C(C3=CC(=O)OC3)CCC24O)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O- InChIKey
FCENBMGJWHEEHE-UHFFFAOYSA-N- Molecular formula
- C42H64O19
- Average molar mass
- 872.9 g/mol
- Monoisotopic mass
- 872.40417981
Names & identifiers
- Preferred name
- Deacetyltanghinoside
- IUPAC
- 3-[18-hydroxy-7-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Names & synonyms
Deacetyltanghinoside82145-56-03-[18-hydroxy-7-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-oneorb1986210DTXSID601002499AKOS040751440Card-20(22)-enolide, 7,8-epoxy-3-((O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta,7beta)-T312543-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxy-7,8-epoxycard-20(22)-enolide
Database identifiers
- CAS
82145-56-0- PubChem CID
- 158043
- DTXSID
DTXSID601002499
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 286 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 10
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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