7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Basic information
- CAS
141434-67-5- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1C[C@H](N)[C@H](O)[C@H](C)O1- InChIKey
NKZRZOVSJNSBFR-CHSNQWSYSA-N- Molecular formula
- C27H31NO11
- Average molar mass
- 545.5 g/mol
- Monoisotopic mass
- 545.1897108
Names & identifiers
- Preferred name
- 7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- IUPAC
- 7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- adriamycinol
- Molecular formula
- C27H31NO11
- Molecular weight
- 545.54
Names & synonyms
141434-67-57-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedioneDTXSID101364929Adriamycinol, 13-Dihydrodoxorubicin10-(((4S,5S,6S)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-
Database identifiers
- CAS
141434-67-5- PubChem CID
- 84033
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 935
Physicochemical properties
- Boiling point
- 828.7 · 828.7±65.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 7.49 · 7.49±0.60(Predicted)
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