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(CO)(CO)C5CC[C@]43C)C2[C@@H]1O- InChIKey
FSLDBYNJYAUPDI-FIWXFAFXSA-N- Molecular formula
- C36H58O12
- Average molar mass
- 682.8 g/mol
- Monoisotopic mass
- 682.3928273
Overview
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is a triterpenoid.
Names & identifiers
- Preferred name
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Names & synonyms
Compound NP-003490orb3172549CHEBI:182362AKOS040739879NCGC00347771-02NS00097608T130819[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateNCGC00347771-02_C36H58O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,23,24-pentahydroxy-28-oxoolean-12-en-28-yl]-
Database identifiers
- ChEBI
CHEBI:182362
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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