Basic information
- CAS
120461-92-9- Standard SMILES
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(CC(C)OC(=O)c6ccccc6)c(c(c1CC(C)OC(=O)c1ccccc1)c23)c54- InChIKey
VUBUMFQDTQGEKS-UHFFFAOYSA-N- Molecular formula
- C44H38O12
- Average molar mass
- 758.8 g/mol
- Monoisotopic mass
- 758.23632664
Overview
Calphostin A is a naphthalenone.
Names & identifiers
- Preferred name
- Calphostin A
- IUPAC
- 1-[12-(2-benzoyloxypropyl)-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
- English name
- calphostin A
- Molecular formula
- C44H38O12
- Molecular weight
- 758.77
Names & synonyms
Calphostin A120461-92-91-[12-(2-benzoyloxypropyl)-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoateUCN 1028AUCN-1028A1-(12-(2-benzoyloxypropyl)-3,10-dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl)propan-2-yl benzoateRefChem:123051Ucn 1028 Aorb1738242SCHEMBL29711243DTXSID20923404CHEBI:207325
Show more names
3,10-Perylenedione, 1,12-bis[2-(benzoyloxy)propyl]-4,9-dihydroxy-2,6,7,11-tetramethoxy-, stereoisomer
3,10-Perylenedione, 1,12-bis(2-(benzoyloxy)propyl)-4,9-dihydroxy-2,6,7,11-tetramethoxy-(3,10-Dihydroxy-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylene-1,12-diyl)di(propane-1,2-diyl) dibenzoate
Database identifiers
- CAS
120461-92-9- PubChem CID
- 129153
- DTXSID
DTXSID20923404- ChEBI
CHEBI:207325
Properties
Computed structural properties
- XLogP
- 8.6
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 14
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,410
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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