Neokuguaglucoside
Basic information
- Standard SMILES
CC(C)=CC1OC2OC(CO)C(O)C(O)C2(O)OC1[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C- InChIKey
JPQWDHPCZFTMSQ-BLIMDOIWSA-N- Molecular formula
- C42H66O14
- Average molar mass
- 795 g/mol
- Monoisotopic mass
- 794.44525677
Names & identifiers
- Preferred name
- Neokuguaglucoside
- IUPAC
- 6-(hydroxymethyl)-3-(2-methylprop-1-enyl)-2-[(1S)-1-[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-16-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl]ethyl]-2,3,4a,6,7,8-hexahydropyrano[2,3-b][1,4]dioxine-7,8,8a-triol
Names & synonyms
NeokuguaglucosideDTXSID701029638Q15425790
Database identifiers
- PubChem CID
- 57518367
- DTXSID
DTXSID701029638
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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