{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}[(1-{3-[(3R,4R,5Z,8S,10Z,13S,14S,15Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-23-({2-[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methoxy]ethyl}cobaltio)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanamido}propan-2-yl)oxy]phosphinic acid

• ChemBase编号: 181746
• 分子式: C69H97CoFN15O17P
• 平均质量: 1517.5041442
• 单一同位素质量: 1516.62404657
• SMILES: C\1/2=C(\C3=N/C(=C\C4=N/C(=C(\C5=NC(C(N1[Co]CCOCn1c(=O)[nH]c(=O)c(c1)F)[C@@H]([C@]2(CCC(=O)NCC(OP(=O)(O[C@H]1[C@H]([C@@H](n2c6c(nc2)cc(c(c6)C)C)O[C@@H]1CO)O)O)C)C)CC(=O)N)([C@]([C@@H]5CCC(=O)N)(CC(=O)N)C)C)/C)/[C@]([C@@H]4CCC(=O)N)(CC(=O)N)C)/C([C@@H]3CCC(=O)N)(C)C)/C
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C([C@@H]1CC(=O)N)N2[Co]CCOCn1cc(F)c(=O)[nH]c1=O)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)/C([C@@H]3CCC(=O)N)(C)C)C)O)O)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C62H90N13O14P.C7H8FN2O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-13-4-10-3-5(8)6(11)9-7(10)12;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);3H,1-2,4H2,(H,9,11,12);/q;;+1/p-1/t31?,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62?;;/m1../s1
• InChIKey: QNODDFJVDCTVJA-VAPIFZDESA-M

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}[(1-{3-[(3R,4R,5Z,8S,10Z,13S,14S,15Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-23-({2-[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methoxy]ethyl}cobaltio)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanamido}propan-2-yl)oxy]phosphinic acid
• IUPAC传统名: [(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(1-{3-[(3R,4R,5Z,8S,10Z,13S,14S,15Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-23-({2-[(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)methoxy]ethyl}cobaltio)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanamido}propan-2-yl)oxyphosphinic acid

登记号

• PubChem SID: 164237656
• PubChem CID: 16395270

理论计算性质

• Acid pKa: 1.8166314
• 质子受体: 20
• 质子供体: 11
• LogD (pH = 5.5): -7.927425
• LogD (pH = 7.4): -4.2961054
• Log P: -4.111164
• 摩尔折射率: 372.4563 cm^3
• 极化性: 147.78339 Å^3
• 极化表面积: 509.87 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds