基本情報
- 標準SMILES
C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C- InChIKey
XCZVWWKOXCRUSR-WKCHOFOOSA-N- 分子式
- C46H75NO13
- 平均分子量
- 850.1 g/mol
- 単同位体質量
- 849.52384145
概要
21-deoxyconcanamycin A is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a carbamate ester, a macrolide antibiotic, a tetrol, an enol ether, a monosaccharide derivative and a semisynthetic derivative.
名称と識別子
- 優先名称
- 21-deoxyconcanamycin A
- IUPAC
- [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
名称と別名
21-Deoxyconcanamycin ACHEBI:77921RefChem:935576SCHEMBL29745976XCZVWWKOXCRUSR-WKCHOFOOSA-NQ27147531(1R,5R)-1,5-anhydro-3-O-(4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl)-2,4-dideoxy-5-{(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
データベース識別子
- PubChem CID
- 11115550
- ChEBI
CHEBI:77921
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 206 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 13
- 回転可能結合数
- 12
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 1,530
関連反応
4 件
化合物ノート
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