bis((3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium) sulfate

• ChemBase编号: 223333
• 分子式: C110H168N34O46S7
• 平均质量: 2927.16612
• 单一同位素质量: 2924.98969107
• SMILES: [C@H]1([C@@H](O[C@H]([C@H]([C@@H]1O)O)CO)OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc1nc(c2nc(cs2)C(=O)NCCC[S+](C)C)cs1)[C@H](O)C)C)O)C)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c1[nH]cnc1)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)N)O.[C@H]1([C@@H](O[C@H]([C@H]([C@@H]1O)O)CO)OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc1nc(c2nc(cs2)C(=O)NCCC[S+](C)C)cs1)[C@H](O)C)C)O)C)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c1[nH]cnc1)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)N)O.S(=O)(=O)([O-])[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
• InChI: InChI=1S/2C55H83N17O21S3.H2O4S/c2*1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-5(2,3)4/h2*14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);(H2,1,2,3,4)/t2*21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41?,42-,43-,53+,54-;/m00./s1
• InChIKey: IMIWQTHJRMDUKO-JXKUVTFRSA-N

名称和登记号

名称

• IUPAC标准名: bis((3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium) sulfate
• IUPAC传统名: bis((3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium) sulfate

登记号

• PubChem SID: 164279243
• PubChem CID: 52994288

理论计算性质

• Acid pKa: 11.34357
• 质子受体: 28
• 质子供体: 20
• LogD (pH = 5.5): -9.303759
• LogD (pH = 7.4): -8.932185
• Log P: -9.710223
• 摩尔折射率: 344.1594 cm^3
• 极化性: 132.3702 Å^3
• 极化表面积: 627.07 Å^2
• 可自由旋转的化学键: 72
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 0.5 SO4--
• 简要说明: Conformers
• 分类: Genuine Natural Compounds