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Basic information
- CAS
81345-28-0- Standard SMILES
CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3[C@H](O)C(C)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O- InChIKey
KESIQXYRXFIECZ-UNEHIJSCSA-N- Molecular formula
- C30H37NO7
- Average molar mass
- 523.626 g/mol
- Monoisotopic mass
- 523.25700252
Names & identifiers
- Preferred name
- Sapintoxin C
- IUPAC
- (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(Acetyloxy)-4,7b-dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate
- English name
- SAPINTOXINC
- Molecular formula
- C30H37NO7
- Molecular weight
- 523.62
Names & synonyms
SAPINTOXINC2-(Methylamino)benzoic acid [[(1aR)-9aα-(acetyloxy)-1aα,1bβ,4,4aβ,5,7aα,7b,8,9,9a-decahydro-4β,7bα-dihydroxy-1,1,3,6,8α-pentamethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen]-9β-yl] esterBenzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
Database identifiers
- CAS
81345-28-0- PubChem CID
- 157367
- DTXSID
DTXSID30231062- ChEMBL
CHEMBL505667- Nikkaji
- J261.780C
Properties
Physicochemical properties
- Boiling point
- 657.8 · 657.8±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.96 · 12.96±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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