7-Formyl-12,14-dimethyl-17-oxo-4-(prop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1~6,9~.0~1,15~.0~10,12~]nonadeca-6,8-dien-2-yl acetate
Basic information
- CAS
78697-56-0- Standard SMILES
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]3(O[C@@H]32)[C@@H](OC(C)=O)C1- InChIKey
LDVLIEDGPYQTBJ-OYZXJRNLSA-N- Molecular formula
- C23H26O8
- Average molar mass
- 430.4 g/mol
- Monoisotopic mass
- 430.16276778
Overview
Lophotoxin is a macrolide.
Names & identifiers
- Preferred name
- 7-Formyl-12,14-dimethyl-17-oxo-4-(prop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1~6,9~.0~1,15~.0~10,12~]nonadeca-6,8-dien-2-yl acetate
- IUPAC
- [(1R,2S,4S,10R,12R,14R,15R)-7-formyl-12,14-dimethyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
Names & synonyms
7-Formyl-12,14-dimethyl-17-oxo-4-(prop-1-en-2-yl)-11,16,18,19-tetraoxapentacyclo[12.2.2.1~6,9~.0~1,15~.0~10,12~]nonadeca-6,8-dien-2-yl acetate[(1R,2S,4S,10R,12R,14R,15R)-7-Formyl-12,14-dimethyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetateCHEBI:34824DTXSID30999953Q27116288(2~2~R,2~3~R,4~1~R,4~4~R,4~5~R,5S,7S)-1~4~-Formyl-2~3~,4~4~-dimethyl-4~2~-oxo-7-(prop-1-en-2-yl)-4~3~,4~6~-dioxa-1(2,5)-furana-2(2,3)-oxirana-4(4,1)-bicyclo[3.1.0]hexanacyclooctaphan-5-yl acetate
Database identifiers
- CAS
78697-56-0- PubChem CID
- 656712
- DTXSID
DTXSID30999953- ChEBI
CHEBI:34824
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 855
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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