基本情報
- CAS
148676-98-6- 標準SMILES
CC[C@@H](NC(=O)c1c(C)cc2c(c1O)-c1c(cc3c(c1O)C(=O)c1cc(OC)cc(O)c1C3=O)[C@H](O)[C@H]2O[C@@H]1O[C@H](C)[C@H](NC)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(=O)O- InChIKey
NBDSBDHOGDOOHD-JYBFNPKBSA-N- 分子式
- C41H46N2O18
- 平均分子量
- 854.8 g/mol
- 単同位体質量
- 854.27456262
名称と識別子
- 優先名称
- Butanoic acid, 2-(((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)amino)-, (5S-(2(S*),5alpha,6beta))-
- IUPAC
- (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]butanoic acid
名称と別名
148676-98-6Butanoic acid, 2-(((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)amino)-, (5S-(2(S*),5alpha,6beta))-DTXSID50164045Butanoic acid, 2-(((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)amino)-, (5S-(2(S*),5a,6b))-(2R)-2-[(5S,6S)-5-{[4,6-Dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido]butanoic acid(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]butanoic acidButanoic acid, 2-[[[5-[[4,6-dideoxy-4-(methylamino)-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]amino]-, [5S-[2(S*),5a,6b]]-
データベース識別子
- CAS
148676-98-6- PubChem CID
- 461669
- DTXSID
DTXSID50164045- Nikkaji
- J534.412C
物性
構造計算による物性
- XLogP
- -1.4
- 極性表面積
- 321 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 19
- 回転可能結合数
- 10
- 重原子数
- 61
- 形式電荷
- 0
- 複雑度
- 1,620
関連反応
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