Azadirachtin F
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Basic information
- CAS
118855-02-0- Standard SMILES
C/C=C(\C)C(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]([C@H](O)C(=O)OC)[C@](C)([C@]34O[C@@]3(C)[C@@H]3C[C@H]4O[C@@H]4OC=C[C@@]43O)[C@H](O)[C@@H]3OC[C@@]1(C(=O)OC)[C@H]32- InChIKey
JBYMKLQRMUTCTE-SKDKLREZSA-N- Molecular formula
- C33H44O14
- Average molar mass
- 664.7 g/mol
- Monoisotopic mass
- 664.27310607
Names & identifiers
- Preferred name
- Azadirachtin F
- IUPAC
- methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
- English name
- AZADIRACHTIN H
- Molecular formula
- C33H44O14
- Molecular weight
- 664.7
Names & synonyms
Azadirachtin F118855-02-0methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylateSCHEMBL293911432H-Naphtho[1,8-bc]furan-6-acetic acid, decahydro-α,5,8-trihydroxy-2a-(methoxycarbonyl)-5a,7-dimethyl-3-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-7-[(1aR,2S,3aS,6aS,7S,7aS)-3a,6a,7,7a-tetrahydro-6a-hydroxy-7a-methyl-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-, methyl ester, (αS,2aS,3R,5S,5aR,6R,...
Database identifiers
- CAS
118855-02-0- PubChem CID
- 6443385
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 9
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Boiling point
- 774.3 · 774.3±60.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 12 · 12.00±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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