Basic information
- CAS
80787-29-7- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1- InChIKey
XFMKGJFRYSPUCS-PEZIQGJQSA-N- Molecular formula
- C33H32F3NO15
- Average molar mass
- 739.6 g/mol
- Monoisotopic mass
- 739.1724038
Names & identifiers
- Preferred name
- 4-oxo-4-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]butanoic acid
- IUPAC
- 4-oxo-4-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]butanoic acid
Names & synonyms
4-oxo-4-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]butanoic acid
Database identifiers
- CAS
80787-29-7- PubChem CID
- 73552
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 11
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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