7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

HCID 1691

基本情報

標準SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-UHFFFAOYSA-N
分子式: C27H29NO11
平均分子量: 543.5 g/mol

概要

7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.

名称と識別子

優先名称: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
IUPAC: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

名称と別名

NSC169534Adriamycin semiquinoneNCI-C01514NSC-169534DOX base5, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-, mixt. with native calf thymus DNAADR (Salt/Mix)Adriamycin Fe3Cl10 HDOX HCl (Salt/Mix)Neuro_000057Neuro_000121Adriamycin-DNA hydrochloride

名称をさらに表示

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneSCHEMBL233853GNF-Pf-2453CHEMBL263733SCHEMBL29354926SCHEMBL31615362CHEBI:91872AOJJSUZBOXZQNB-UHFFFAOYSA-N

データベース識別子

PubChem CID: 1691
ChEMBL: CHEMBL263733
ChEBI: CHEBI:91872

物性

構造計算による物性

XLogP: 1.3
極性表面積: 206 Å²
水素結合供与体数: 6
水素結合受容体数: 12
回転可能結合数: 5
重原子数: 39
形式電荷: 0
複雑度: 977

実験および物理化学的性質

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