(2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
Basic information
- Standard SMILES
CC(C)(/C=C/C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21)OO- InChIKey
YDANZQNAKUJCQB-SILJCLGZSA-N- Molecular formula
- C30H44O6
- Average molar mass
- 500.7 g/mol
- Monoisotopic mass
- 500.31378913
Overview
Meliasenin C has been reported in Melia azedarach with data available.
Names & identifiers
- Preferred name
- (2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
- IUPAC
- (2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
Database identifiers
- Nikkaji
- J2.852.607E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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