(4S,4aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,6,11,12a-hexahydro-6-hydroperoxy-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
Basic information
- CAS
886995-67-1- Standard SMILES
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(OO)C3=C(O)[C@@H]12- InChIKey
KAHDIOFLBLBWGG-FDQSAEMMSA-N- Molecular formula
- C22H22N2O10
- Average molar mass
- 474.4 g/mol
- Monoisotopic mass
- 474.1274449
Names & identifiers
- Preferred name
- (4S,4aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,6,11,12a-hexahydro-6-hydroperoxy-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
- IUPAC
- (4S,4aR,6R,12aR)-4-(dimethylamino)-6-hydroperoxy-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a-dihydrotetracene-2-carboxamide
Names & synonyms
DTXSID601100611(4S,4aR,6R,12aS)-4-(Dimethylamino)-1,4,4a,6,11,12a-hexahydro-6-hydroperoxy-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide886995-67-1
Database identifiers
- CAS
886995-67-1- PubChem CID
- 165366451
- DTXSID
DTXSID601100611
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,090
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Compound notes
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