Basic information
- CAS
28164-88-7- Standard SMILES
C=C(C)[C@]12C[C@@H](C)[C@@]34OC(c5ccccc5)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2- InChIKey
LGEROVMQYFTBDI-CDBNQIKXSA-N- Molecular formula
- C27H30O8
- Average molar mass
- 482.5 g/mol
- Monoisotopic mass
- 482.19406791
Overview
daphnetoxin has been reported in Daphne mezereum with data available.
Names & identifiers
- Preferred name
- (3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
- IUPAC
- (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Names & synonyms
DTXSID70950907C09080Q905363(3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
Database identifiers
- CAS
28164-88-7- PubChem CID
- 442018
- DTXSID
DTXSID70950907
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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