基本情報
- CAS
143084-95-1- 標準SMILES
Cc1ccc(S(=O)(=O)NC2CC(NS(=O)(=O)c3ccc(C)cc3)C3OC(C)(C)OC3C2OC2OC3COC(C)(C)OC3C3C2N3S(=O)(=O)c2ccc(C)cc2)cc1- InChIKey
NKSAETPCYNTDOX-UHFFFAOYSA-N- 分子式
- C39H49N3O12S3
- 平均分子量
- 848 g/mol
- 単同位体質量
- 847.24783753
概要
structure given in first source
名称と識別子
- 優先名称
- 2-deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamine
- IUPAC
- N-[7-[[10,10-dimethyl-3-(4-methylphenyl)sulfonyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecan-5-yl]oxy]-2,2-dimethyl-6-[(4-methylphenyl)sulfonylamino]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
- 英語名
- 2-deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamine
- 分子式
- C39H49N3O12S3
- 分子量
- 848.01426
名称と別名
Ddtmsp143084-95-12-Deoxy-6-O-(2,3-dideoxy-4,6-O-isopropylidene-2,3-(N-tosylepimino)mannopyranosyl)-4,5-O-isopropylidene-1,3-di-N-tosylstreptamineRefChem:86728D-Streptamine, 2-deoxy-6-O-(hexahydro-6,6-dimethyl-1-((4-methylphenyl)sulfonyl)-1H-(1,3)dioxino(4',5':5,6)pyrano(3,4-b)azirin-2-yl)-4,5-O-(1-methylethylidene)-N,N'-bis((4-methylphenyl)sulfonyl)-, (1aS-(1aalpha,2alpha,3aalpha,7abeta,7balpha))-DTXSID00931744N,N'-(7-{[2,2-Dimethyl-7-(4-methylbenzene-1-sulfonyl)hexahydro-2H,4H-[1,3]dioxino[4',5':5,6]pyrano[3,4-b]aziren-6-yl]oxy}-2,2-dimethylhexahydro-2H-1,3-benzodioxole-4,6-diyl)bis(4-methylbenzene-1-sulfonamide)N,N'-(7-{[2,2-Dimethyl-7-(4-methylbenzene-1-sulfonyl)hexahydro-2H,4H-[1,3]dioxino[4',5':5,6]pyrano[3,4-b]azirin-6-yl]oxy}-2,2-dimethylhexahydro-2H-1,3-benzodioxole-4,6-diyl)bis(4-methylbenzene-1-sulfonamide)
データベース識別子
- CAS
143084-95-1
物性
構造計算による物性
- XLogP
- 4
- 極性表面積
- 210 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 15
- 回転可能結合数
- 10
- 重原子数
- 57
- 形式電荷
- 0
- 複雑度
- 1,770
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