基本情報
- CAS
81382-05-0- 標準SMILES
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O- InChIKey
ROILTUODAPUWLG-NRFWZUBKSA-N- 分子式
- C26H27NO10
- 平均分子量
- 513.5 g/mol
- 単同位体質量
- 513.16349606
概要
1-O-demethyl-6-deoxydoxorubicin is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a member of p-quinones, a deoxy hexoside, an aminoglycoside and an anthracycline. It is functionally related to a doxorubicin.
名称と識別子
- 優先名称
- 5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-
- IUPAC
- (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
- 現地名
- (8S,10S)-10-[(3-アミノ-2,3,6-トリデオキシ-α-L-lyxo-ヘキソピラノシル)オキシ]-7,8,9,10-テトラヒドロ-8-(ヒドロキシアセチル)-1,8,11-トリヒドロキシナフタセン-5,12-ジオン
- 英語名
- 5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-
- 分子式
- C26H27NO10
- 分子量
- 513.49328
名称と別名
RefChem:5275975,12-Naphthacenedione, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-5,12-Naphthacenedione, 10-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (8S,10S)-1-O-DEMETHYL-6-DEOXYDOXORUBICIN(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 197 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 11
- 回転可能結合数
- 4
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 929
物理化学的性質
- 沸点
- 772.9 · 772.9±60.0 °C(Predicted)
- 比重(密度)
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 6.44 · 6.44±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-(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy-7,8,9,10-tetrahydro-1,8,11-trihydroxy-8-(hydroxyacetyl)-, (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
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
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