2-oxo-2-{[(1S,7S,9Z,11R,12S,13S,14S,15R,16R,17R,18R,19Z,21Z,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate

• ChemBase编号: 3833
• 分子式: C49H65N3O15
• 平均质量: 936.0515
• 单一同位素质量: 935.4415684
• SMILES: CO[C@@H]1/C=C\O[C@@]2(C)OC3=C([C@H]4[C@@H](C(=C3C)O)C(=C(NC(=O)/C(=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC3=CN(C)C=CC3)[C@H]1C)/C)C(=C4O)N1CCOCC1)O)C2=O
• Canonical SMILES: CO[C@@H]1/C=C\O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(=C(N4CCOCC4)C(=C([C@@H]2C(=C3C)O)O)NC(=O)/C(=C\C=C/[C@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)COC(=O)CC1=CN(C=CC1)C)C)O)C)O)C)/C)O
• InChI: InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1
• InChIKey: CHVBGOATCBIEAJ-UDTOXXEUSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-{[(1S,7S,9Z,11R,12S,13S,14S,15R,16R,17R,18R,19Z,21Z,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate
• IUPAC传统名: 2-oxo-2-{[(1S,7S,9Z,11R,12S,13S,14S,15R,16R,17R,18R,19Z,21Z,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate
• 别名: Rifamycin Cgp 4832

登记号

• PubChem SID: 160967270; 46506912
• PubChem CID: 46936924; 70789238

理论计算性质

JChem

• Acid pKa: -1.2924532
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): -1.7454743
• LogD (pH = 7.4): -1.8030971
• Log P: -1.7480594
• 摩尔折射率: 254.2703 cm^3
• 极化性: 95.53345 Å^3
• 极化表面积: 243.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.48
• LOG S: -4.34
• 溶解度: 4.24e-02 g/l

详细说明

DrugBank - DB04220

Drug information: experimental