基本情報
- CAS
17607-40-8- 標準SMILES
COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)Cc5ccccc5)c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C- InChIKey
JLCGPZBPSYKAEB-JBNXLGISSA-N- 分子式
- C47H58N2O13
- 平均分子量
- 859 g/mol
- 単同位体質量
- 858.39388991
名称と識別子
- 優先名称
- Rifamycin B benzylmethylamide
- IUPAC
- [(9E,19E,21E)-27-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
名称と別名
Rifamycin B benzylmethylamideNSC143435BRN 5418810NCI 143-433Rifamycin, 4-O-(2-(methyl(phenylmethyl)amino)-2-oxoethyl)-17607-40-8N-Benzyl-2-((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-N-methylacetamide 21-acetate[[2-[benzyl(methyl)amino]-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetateAcetamide, 2-((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-N-benzyl-N-methyl-, 21-acetateAcetamide, N-benzyl-2-((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-N-methyl-, 21-acetateAcetamide, 2-[[(14E)-21-(acetyloxy)-1,2-dihydro-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-9-yl]oxy]-N-methyl-N-(phenylmethyl)-
データベース識別子
- CAS
17607-40-8- PubChem CID
- 6444776
物性
構造計算による物性
- XLogP
- 6.3
- 極性表面積
- 211 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 13
- 回転可能結合数
- 8
- 重原子数
- 62
- 形式電荷
- 0
- 複雑度
- 1,660
関連反応
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