Dalbavancin A0
基本情報
- CAS
171500-81-5- 標準SMILES
CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O- InChIKey
URGMGIBWPBHRCL-FEQCXGSMSA-N- 分子式
- C87H98Cl2N10O28
- 平均分子量
- 1,802.7 g/mol
- 単同位体質量
- 1,800.5929079
名称と識別子
- 優先名称
- Dalbavancin A0
- IUPAC
- (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid
- 英語名
- Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl- (9CI)
- 分子式
- C87H98Cl2N10O28
- 分子量
- 1802.68
名称と別名
Dalbavancin A06573SA4HFN171500-81-5UNII-6573SA4HFNRistomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-(2-deoxy-2-((9-methyl-1-oxodecyl)amino)-beta-D-glucopyranuronosyl)-38-(((3-(dimethylamino)propyl)amino)carbonyl)-42-o-alpha-D-mannopyranosyl-N15-methyl-Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-beta-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-alpha-D-mannopyranosyl-N15-methyl-SCHEMBL30598016Q27263836Dalbavancin Impurity 6（Dalbavancin A0）Dalbavancin A0Q: What is Dalbavancin A0 Q: What is the CAS Number of Dalbavancin A0Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl- (9CI)
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 573 Ų
- 水素結合供与体数
- 21
- 水素結合受容体数
- 30
- 回転可能結合数
- 21
- 重原子数
- 127
- 形式電荷
- 0
- 複雑度
- 3,720
物理化学的性質
- 比重(密度)
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.73 · 2.73±0.70(Predicted)
関連反応
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