N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

HCID 320753

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Basic information

CAS: 69299-74-7
Standard SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(C)=O)C(O)C(C)O1
InChIKey: WMMDWCWHMHGCSH-JKHBLNKOSA-N
Molecular formula: C29H31NO12
Average molar mass: 585.6 g/mol
Monoisotopic mass: 585.18462542

Names & identifiers

Preferred name: N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
IUPAC: N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

Names & synonyms

N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamideCHEMBL300060SCHEMBL1399683DTXSID80989021NSC269432NSC-269432(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-[(1-hydroxyethylidene)amino]hexopyranoside3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(1-hydroxyethylidene)amino]hexopyranoside5, 10-[[3-(acetylamino)-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-

Database identifiers

CAS: 69299-74-7
PubChem CID: 320753
DTXSID: DTXSID80989021
ChEMBL: CHEMBL300060

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 209 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 12
Rotatable bonds: 6
Heavy atoms: 42
Formal charge: 0
Complexity: 1,080

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