基本情報
- CAS
205110-48-1- 標準SMILES
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C- InChIKey
PENDGIOBPJLVBT-HMMOOPTJSA-N- 分子式
- C42H59N3O10
- 平均分子量
- 765.9 g/mol
- 単同位体質量
- 765.42004509
名称と識別子
- 優先名称
- (1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[(E)-3-(3-quinolyl)allyloxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
- IUPAC
- (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
- 現地名
- セスロマイシン
- 英語名
- CETHROMYCIN
- 分子式
- C42H59N3O10
- 分子量
- 765.93
名称と別名
C12020SCHEMBL1650649(1R,2R,4R,6S,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[(E)-3-(3-quinolyl)allyloxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-Ethyl-1,5,7,9,11,13-Hexamethyl-9-[3-(3-quinolyl)-2(E)-propenyloxy]-8-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-glucopyranosyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]hepta(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetroneセスロマイシンABT-7735-O-[3,4,6-トリデオキシ-3-(ジメチルアミノ)-β-D-xylo-ヘキソピラノシル]-6-O-[3-(キノリン-3-イル)-2-プロペニル]-3,11,12-トリデオキシ-3,23-ジオキソ-12,11-(エポキシメタノイミノ)エリスロノリドAセトロマイシン3,11,12-トリデオキシ-3,23-ジオキソ-6-O-[3-(キノリン-3-イル)-2-プロペニル]-5-O-[3-(ジメチルアミノ)-3,4,6-トリデオキシ-β-D-xylo-ヘキソピラノシル]-12,11-(エポキシメタノイミノ)エリスロノリドA
物性
構造計算による物性
- XLogP
- 5.4
- 極性表面積
- 163 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,410
物理化学的性質
- 融点
- 211 · 211-213°
- 沸点
- 927.1 · 927.1±65.0 °C(Predicted)
- 比重(密度)
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 外見
- Solid
- 酸解離定数(Pka)
- 10.84 · 10.84±0.70(Predicted)
- 色
- White to off-white
化学と産業
応用分野
説明Cethromycin (formerly ABT-773) is a ketolide antibiotic originally developed by Abbott in the late 1990s, but abandoned in 2002. Since 2004, Advanced Life Sciences has promoted current development of cethromycin. The ketolides are structurally derived from erythromycin A and are designed to overcome resistance to macrolides. One of the main features is the lack of the neutral sugar L-cladinose at position 3 of the erythonolide ring, which is replaced by a keto group (thus giving rise to the class name). Lack of the L-cladinose moiety results in better drug absorption and less gastric irritation through improved acid stability.
使用Antibacterial.
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