Ichangin
Basic information
- CAS
10171-61-6- Standard SMILES
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]432)[C@]12COC(=O)C[C@@H]2O- InChIKey
GNNAZOFNKOMONV-MSGMIQHVSA-N- Molecular formula
- C26H32O9
- Average molar mass
- 488.5 g/mol
- Monoisotopic mass
- 488.20463259
Overview
Ichangin is a sesquiterpenoid.
Names & identifiers
- Preferred name
- Ichangin
- IUPAC
- (1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
- English name
- ICHANGIN
- Molecular formula
- C26H32O9
- Molecular weight
- 488.53
Names & synonyms
Ichangin10171-61-6C08768AC1L9BOPCHEBI:5860SCHEMBL29389265DTXSID30331632(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trioneQ27106915(3S,3'R,3aS,4'S,5aR,7R,9aR,9bR,10aS)-3-(Furan-3-yl)-4'-hydroxy-7-(2-hydroxypropan-2-yl)-3a,9a-dimethylhexahydro-3H-spiro[naphtho[2,1-c]oxireno[d]pyran-6,3'-oxane]-1,6',9(3aH,10aH)-trioneSpiro[naphth[2,1-c]oxireno[d]pyran-6(3H),3'(6'H)-[2H]pyran]-1,6',9(3aH,5H,10aH)-trione, 3-(3-furanyl)octahydro-4'-hydroxy-7-(1-hydroxy-1-methylethyl)-3a,9a-dimethyl-, (3S,3'S,3aS,4'S,5aR,7R,9aR,9bR,10aS)-
Database identifiers
- CAS
10171-61-6- PubChem CID
- 441801
- DTXSID
DTXSID30331632- ChEBI
CHEBI:5860- Nikkaji
- J15.303F
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 993
Physicochemical properties
- Melting point
- 198 · 198-199 °C
- Boiling point
- 717.9 · 717.9±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 13.16 · 13.16±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Ichangin is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…