(6R,6aS,14aR)-methyl 1,6,8,14a-tetrahydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-4-nitro-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate (HCID 56600592)

基本情報

標準SMILES: COC(=O)c1c(C)c([N+](=O)[O-])c2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)C4=O
InChIKey: WZCRPRHMKFLXCF-AUOWHTPZSA-N
分子式: C34H34N2O17
平均分子量: 742.6 g/mol

名称と識別子

優先名称: (6R,6aS,14aR)-methyl 1,6,8,14a-tetrahydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-4-nitro-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate
IUPAC: methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-4-nitro-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

名称と別名

SCHEMBL1687277WZCRPRHMKFLXCF-AUOWHTPZSA-N(6R,6aS,14aR)-methyl 1,6,8,14a-tetrahydroxy-11-((2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-4-nitro-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate

データベース識別子

PubChem CID: 56600592

物性

構造計算による物性

XLogP: 0.9
極性表面積: 291 Å²
水素結合供与体数: 6
水素結合受容体数: 18
回転可能結合数: 7
重原子数: 53
形式電荷: 0
複雑度: 1,600

化合物ノート

読み込み中…