5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(1,2-dihydroxyethyl)-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, hydrochloride, (8S-cis)-

HCID 153286

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Basic information

CAS: 70844-19-8
Standard SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(NCc2ccccc2)C(O)C(C)O1.Cl
InChIKey: GWXRDVSXQHZMAN-UHFFFAOYSA-N
Molecular formula: C34H38ClNO11
Average molar mass: 672.1 g/mol
Monoisotopic mass: 671.2133387

Names & identifiers

Preferred name: 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(1,2-dihydroxyethyl)-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, hydrochloride, (8S-cis)-
IUPAC: 7-[4-(benzylamino)-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;hydrochloride

Names & synonyms

N-Benzyl-13-dihydroadriamycin hydrochlorideN-Benzyl-13-dihydroadriamycin HCl5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-(1,2-dihydroxyethyl)-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, hydrochloride, (8S-cis)-NSC 269434

Database identifiers

CAS: 70844-19-8
PubChem CID: 153286

Properties

Computed structural properties

Topological polar surface area: 195 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 12
Rotatable bonds: 8
Heavy atoms: 47
Formal charge: 0
Complexity: 1,090

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