1,1a,2,8,8a,8b-Hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-6-[2-(2-hydroxyethyldithio)ethoxy]azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione carbamate

HCID 19904341

基本情報

標準SMILES: COC12C(CO)C3=C(C(=O)C(C)=C(OCCSSCCO)C3=O)N1CC1NC12.NC(=O)O
InChIKey: GOMJIKMERGJKAF-UHFFFAOYSA-N
分子式: C19H27N3O8S2
平均分子量: 489.6 g/mol

名称と識別子

優先名称: 1,1a,2,8,8a,8b-Hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-6-[2-(2-hydroxyethyldithio)ethoxy]azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione carbamate
IUPAC: carbamic acid;11-[2-(2-hydroxyethyldisulfanyl)ethoxy]-8-(hydroxymethyl)-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-10,13-dione

名称と別名

SCHEMBL10493494GOMJIKMERGJKAF-UHFFFAOYSA-N1,1a,2,8,8a,8b-Hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-6-[2-(2-hydroxyethyldithio)ethoxy]azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione carbamate

データベース識別子

PubChem CID: 19904341

物性

構造計算による物性

極性表面積: 232 Å²
水素結合供与体数: 5
水素結合受容体数: 12
回転可能結合数: 9
重原子数: 32
形式電荷: 0
複雑度: 802