Basic information
- Standard SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@@H]1O- InChIKey
CMZFNIMQBCBHEX-KXLFRROQSA-N- Molecular formula
- C36H58O11
- Average molar mass
- 666.8 g/mol
- Monoisotopic mass
- 666.39791268
Overview
NCGC00179844-02_C36H58O11_1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose has been reported in Quercus serrata with data available.
Names & identifiers
- Preferred name
- NCGC00179844-02_C36H58O11_1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Names & synonyms
MEGxp0_001109ACon1_002087NCGC00179844-01NCGC00179844-02NS00097654BRD-A46366042-001-01-6NCGC00179844-02_C36H58O11_1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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