Rifamycin, 12,29-deepoxy-27,28-didehydro-27-demethoxy-1,4-dideoxy-1,4,28,29-tetrahydro-12-hydroxy-1,4,29-trioxo-, cyclic 21,23-sulfite, (21(S),27E)-
基本情報
- CAS
172097-95-9- 標準SMILES
CC(=O)O[C@@H]([C@H](C)[C@@H]1OS(=O)O[C@@H]([C@@H](C)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O)O4)C2=O)[C@H]1C)[C@H](C)/C=C/C=O- InChIKey
KZIXUAYAGROJMC-NWZGXVPOSA-N- 分子式
- C36H41NO13S
- 平均分子量
- 727.8 g/mol
- 単同位体質量
- 727.22986154
名称と識別子
- 優先名称
- Rifamycin, 12,29-deepoxy-27,28-didehydro-27-demethoxy-1,4-dideoxy-1,4,28,29-tetrahydro-12-hydroxy-1,4,29-trioxo-, cyclic 21,23-sulfite, (21(S),27E)-
- IUPAC
- [(E,2S,3R,4R)-2-[(4S,5R,6S)-6-[(2S,3E,5Z)-7-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-6-methyl-7-oxohepta-3,5-dien-2-yl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]-4-methyl-7-oxohept-5-en-3-yl] acetate
名称と別名
172097-95-9Rifamycin, 12,29-deepoxy-27,28-didehydro-27-demethoxy-1,4-dideoxy-1,4,28,29-tetrahydro-12-hydroxy-1,4,29-trioxo-, cyclic 21,23-sulfite, (21(S),27E)-[(E,1R,2R)-1-[(1S)-1-[(4S,5R,6S)-6-[(1S,2E,4Z)-6-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxo-benzo[e]benzofuran-7-yl]amino]-1,5-dimethyl-6-oxo-hexa-2,4-dienyl]-5-methyl-2-oxo-1,3,2-dioxathian-4-yl]ethyl]-2-methyl-5-oxo-pent-3-enyl] acetateRifamycin,12,29-deepoxy-27,28-didehydro-27-demethoxy-1,4-dideoxy-1,4,28,29-tetrahydro-12-hydroxy-1,4,29-trioxo-, cyclic 21,23-sulfite, [21(S),27E]-
データベース識別子
- CAS
172097-95-9- PubChem CID
- 10349971
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 228 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 14
- 回転可能結合数
- 12
- 重原子数
- 51
- 形式電荷
- 0
- 複雑度
- 1,580
関連反応
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