Basic information
- CAS
92219-48-2- Standard SMILES
C=C(C)[C@]12C[C@@H](C)C34OC(/C=C/C=C/CCCCC)(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]41)O2- InChIKey
CZCPFHFUOUQBDL-BNJZOTFRSA-N- Molecular formula
- C30H40O8
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.27231823
Names & identifiers
- Preferred name
- (2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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
- IUPAC
- (2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-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
ExcoecariatoxinBRN 167384692219-48-2NSC 363004
Database identifiers
- CAS
92219-48-2- PubChem CID
- 6442008
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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