2-[(2S,4R,5R,6R)-4-Hydroxy-6-[(1R)-1-[(7S,9R,10R)-2-[5-[5-[(3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,7,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]propaneperoxoic acid
基本情報
- CAS
59149-05-2- 標準SMILES
CO[C@H]1[C@H](C)C(C2CCC(C3(C)CCC(C4(C)CCC5(O4)O[C@](C)([C@H](C)[C@H]4O[C@H](C(C)C(=O)OO)C[C@@H](O)[C@@]4(C)O[C@H]4CC[C@H](OC)[C@@H](C)O4)C[C@@H](OC)[C@H]5C)O3)O2)O[C@](C)(O)[C@@H]1C- InChIKey
DIKYHBWGIUNGIW-UHFFFAOYSA-N- 分子式
- C48H82O16
- 平均分子量
- 915.2 g/mol
- 単同位体質量
- 914.56028652
名称と識別子
- 優先名称
- 2-[(2S,4R,5R,6R)-4-Hydroxy-6-[(1R)-1-[(7S,9R,10R)-2-[5-[5-[(3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,7,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]propaneperoxoic acid
- IUPAC
- 2-[(2S,4R,5R,6R)-4-hydroxy-6-[(1R)-1-[(7S,9R,10R)-2-[5-[5-[(3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,7,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]propaneperoxoic acid
- 英語名
- etheromycin
- 分子式
- C48H82O16
- 分子量
- 915.17
名称と別名
2-[(2S,4R,5R,6R)-4-Hydroxy-6-[(1R)-1-[(7S,9R,10R)-2-[5-[5-[(3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-2,7,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-5-methyloxan-2-yl]propaneperoxoic acidCP-38295Septamycin, 5,15-didemethoxy-14-demethyl-5-hydroxy-27-methoxy-8,20-dimethyl-, (2S,3R,4R,5R,6S,7R,8S,27S)-etheromycin2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-[(1S)-1-[(2S,5R,7S,9R,10R)-9-methoxy-2,10-dimethyl-2-[(2S,2'R,5R,5'R)-octahydro-2-methyl-5'-[(2S,3S,4S,5R,6S)-tetrahydro-6-hydroxy-4-methoxy-3,5,6-trimethyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]ethyl]-α,3,5-trimethyl-5-[[(2...
データベース識別子
- CAS
59149-05-2- PubChem CID
- 189173
物性
構造計算による物性
- XLogP
- 4.9
- 極性表面積
- 189 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 16
- 回転可能結合数
- 13
- 重原子数
- 64
- 形式電荷
- 0
- 複雑度
- 1,620
物理化学的性質
- 沸点
- 902.3 · 902.3±65.0 °C(Predicted)
- 比重(密度)
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.39 · 4.39±0.10(Predicted)
関連反応
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