Anguidine deriv 15-chloroacetylscirpene-3,4-diol
Basic information
- CAS
80178-14-9- Standard SMILES
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)(C2(COC(=O)CCl)CC1)[C@@]31CO1- InChIKey
QPVVAWSGXBERRH-NCPLGYIASA-N- Molecular formula
- C17H23ClO6
- Average molar mass
- 358.8 g/mol
- Monoisotopic mass
- 358.1183161
Names & identifiers
- Preferred name
- Anguidine deriv 15-chloroacetylscirpene-3,4-diol
- IUPAC
- [(1S,7R,9R,10R,11S,12R)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2-chloroacetate
Names & synonyms
NSC29491380178-14-9ANGUIDINE DERIV 15-CHLOROACETYLSCIRPENE-3,4-DIOLCHEMBL1970245DTXSID801001073NSC-294913NCI60_0024533,4-Dihydroxy-12,13-epoxytrichothec-9-en-15-yl chloroacetate(6xi,12R)-3alpha,4beta-Dihydroxy-12,13-epoxytrichothec-9-en-15-yl chloroacetateTrichothec-9-ene-3,15-triol, 12,13-epoxy-,15-(chloroacetate), (3.alpha.,4.beta.)-
Database identifiers
- CAS
80178-14-9- PubChem CID
- 325730
- DTXSID
DTXSID801001073- ChEMBL
CHEMBL1970245
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 608
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…