Basic information
- CAS
70580-77-7- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(NC(=O)C(F)(F)F)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(CNC(=O)C(F)(F)F)O1- InChIKey
CZQDJJXBCWUJIL-UHFFFAOYSA-N- Molecular formula
- C38H31F6N3O15
- Average molar mass
- 883.7 g/mol
- Monoisotopic mass
- 883.16593626
Names & identifiers
- Preferred name
- [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-[(2,2,2-trifluoroacetyl)amino]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 4-nitrobenzoate
- IUPAC
- [6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-[(2,2,2-trifluoroacetyl)amino]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 4-nitrobenzoate
Names & synonyms
70580-77-7NSC302049[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-[(2,2,2-trifluoroacetyl)amino]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 4-nitrobenzoateDTXSID20316317NSC-3020493-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-(4-nitrobenzoyl)-3,6-bis(2,2,2-trifluoroacetamido)hexopyranoside
Database identifiers
- CAS
70580-77-7- PubChem CID
- 327342
- DTXSID
DTXSID20316317
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 270 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 10
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,770
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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