基本情報
- CAS
83997-75-5- 標準SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](I)[C@H](C)O1- InChIKey
PDQGEKGUTOTUNV-TZSSRYMLSA-N- 分子式
- C27H28INO10
- 平均分子量
- 653.4 g/mol
- 単同位体質量
- 653.07579
概要
4'-deoxy-4'-iododoxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and an organoiodine compound. It is functionally related to a doxorubicin. It is a conjugate base of a 4'-deoxy-4'-iododoxorubicinium.
名称と識別子
- 優先名称
- Iododoxorubicin
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- 英語名
- 5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-
- 分子式
- C27H28INO10
- 分子量
- 653.42
名称と別名
Iododoxorubicin4'-Iodo-4'-deoxydoxorubicin4'-Deoxy-4'-iododoxorubicin83997-75-54'-deoxy-4'-IDX65JH75I9JXFCE-21954CHEBI:47897(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione5,12-Naphthacenedione, 10-(((2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-4'-iododoxorubicin4'-iododeoxyrubicin
名称をさらに表示
5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-5,12-Naphthacenedione, 10-[[(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)-
(8S,10S)-10-(((2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl)oxy)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dioneRefChem:95964NSC-378901FCE 21954Iodo-DoxPDQGEKGUTOTUNV-TZSSRYMLSA-NDTXSID301004258IDX
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 186 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 11
- 回転可能結合数
- 5
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 982
実験および物理化学的性質
LogP1.53
物理化学的性質
- 沸点
- 813.2 · 813.2±65.0 °C(Predicted)
- 比重(密度)
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 7.35 · 7.35±0.60(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Regulatory Information
5,12-Naphthacenedione, 10-(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
化学と産業
サプライヤー2 社
LGM Pharma1-(800)-881-8210 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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