2-Pyrrolino-dox
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Basic information
- CAS
175795-76-3- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2C=CCC2)[C@H](O)[C@H](C)O1- InChIKey
NOPNWHSMQOXAEI-PUCKCBAPSA-N- Molecular formula
- C31H33NO11
- Average molar mass
- 595.6 g/mol
- Monoisotopic mass
- 595.20536087
Names & identifiers
- Preferred name
- 2-Pyrrolino-dox
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-(2,3-dihydropyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- AN 204
- Molecular formula
- C31H33NO11
- Molecular weight
- 595.6
Names & synonyms
2-Pyrrolino-dox175795-76-32-PyrrolinodoxorubicinAN 201AN 204AN-201AN-204DTXSID509387083'-Deamino-3'-(2''-pyrroline-1''-yl)doxorubicin trifluoroacetateSCHEMBL293607015,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-(2,3-dihydro-1H-pyrrol-1-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(2,3-dihydro-1H-pyrrol-1-yl)-alpha-L-lyxo-hexopyranoside
Show more names
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-(2,3-dihydro-1H-pyrrol-1-yl)-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)-
3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(2,3-dihydro-1H-pyrrol-1-yl)hexopyranoside
Database identifiers
- CAS
175795-76-3- PubChem CID
- 119196
- DTXSID
DTXSID50938708- Nikkaji
- J737.805J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 848.9 · 848.9±65.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 7.35 · 7.35±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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