(2S,4R)-N-[(1S)-2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

HCID 9063CAS 12768-69-3

基本情報

標準SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-ZUWRKQLMSA-N
分子式: C18H34N2O6S
平均分子量: 406.5 g/mol
単同位体質量: 406.21375798

名称と識別子

優先名称: (2S,4R)-N-[(1S)-2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
IUPAC: (2S,4R)-N-[(1S)-2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

名称と別名

(2S,4R)-N-[(1S)-2-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide12768-69-3DTXSID50925936OJMMVQQUTAEWLP-ZUWRKQLMSA-NMethyl 6,8-dideoxy-6-({hydroxy[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]methylidene}amino)-1-thio-beta-L-altro-octopyranosideMethyl 6,8-dideoxy-6-{[hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene]amino}-1-thiooctopyranoside

データベース識別子

CAS: 12768-69-3
PubChem CID: 9063
DTXSID: DTXSID50925936

物性

構造計算による物性

XLogP: 0.2
極性表面積: 148 Å²
水素結合供与体数: 5
水素結合受容体数: 8
回転可能結合数: 7
重原子数: 27
形式電荷: 0
複雑度: 498