Aclarubicin Hydrochloride

HCID 153751CAS 75443-99-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC.Cl
InChIKey: KUSMIBXCRZTVML-PCCPLWKKSA-N
分子式: C42H54ClNO15
平均分子量: 848.3 g/mol
単同位体質量: 847.31819771

概要

Aclarubicin hydrochloride is an anthracycline.

名称と識別子

優先名称: Aclarubicin Hydrochloride
IUPAC: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride

名称と別名

Aclarubicin hydrochloride75443-99-1Aclacinomycin A hydrochlorideAclacinonAclaplastinAclarubicin HClDTXSID4046658501948RI66DTXCID2026658Jaclacin1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl]-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy]-, methyl ester, hydrochloride (1:1), (1R,2R,4S)-Aclacinomycine

名称をさらに表示

1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, hydrochloride (1:1), (1R,2R,4S)-RefChem:915046278-209-3Methyl (1R,2R,4S)-4-(2,6-dideoxy-4-O-((2R,6S)-6-methyl-5-oxo-3,4,5,6-tetrahydro-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl-(1->4)-2,3,6-trideoxy-3-dimethylamino-alpha-L-lyxo-hexopyranosyloxy)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-1-carboxylate monohydrochlorideAclacinAclacinomycin A HClAclarubicin hydrochloride [JAN]Aclacinomycin A (hydrochloride)

データベース識別子

CAS: 75443-99-1
PubChem CID: 153751
DTXSID: DTXSID4046658
ChEMBL: CHEMBL1697719
ChEBI: CHEBI:31171
UNII: 501948RI66
EC Number: 278-209-3

物性

構造計算による物性

極性表面積: 217 Å²
水素結合供与体数: 5
水素結合受容体数: 16
回転可能結合数: 10
重原子数: 59
形式電荷: 0
複雑度: 1,530

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.

Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II.