Basic information
- CAS
66512-17-2- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(O)CO)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1- InChIKey
TWMWXCYMYAQOTO-YWSIFKHZSA-N- Molecular formula
- C29H30F3NO12
- Average molar mass
- 641.5 g/mol
- Monoisotopic mass
- 641.17200988
Names & identifiers
- Preferred name
- 3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranoside
- IUPAC
- N-[6-[[(1S,3S)-3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
Names & synonyms
DTXSID70985133NSC268711(1S,3S)-3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranoside3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexopyranoside5, 8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahyro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-.alpha.-L-lyxo-hexopyranosyl]oxy]-
Database identifiers
- CAS
66512-17-2- PubChem CID
- 320591
- DTXSID
DTXSID70985133
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 6
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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