(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate

• ChemBase编号: 2727
• 分子式: C46H66N4O13
• 平均质量: 883.03524
• 单一同位素质量: 882.46263819
• SMILES: CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)c2coc(n2)c2coc(n2)c2coc(/C=C/C[C@@H](OC)[C@@H]1C)n2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(=O)C)[C@H](C)/C=C/N(C)CO
• Canonical SMILES: CO[C@@H]([C@@H](CCC(=O)[C@@H]([C@H]([C@@H](/C=C/N(CO)C)C)OC(=O)C)C)C)C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)c2coc(c3nc(c4nc(/C=C/C[C@H]([C@@H]1C)OC)oc4)oc3)n2
• InChI: InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1
• InChIKey: DIOFXPZEAVIPDB-OYYPEJFMSA-N

名称和登记号

名称

• IUPAC标准名: (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
• IUPAC传统名: (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
• 别名: Ulapualide A

登记号

• PubChem SID: 46505993; 160966176
• PubChem CID: 46936559

理论计算性质

JChem

• Acid pKa: 14.034369
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 5.051744
• LogD (pH = 7.4): 5.081404
• Log P: 5.081796
• 摩尔折射率: 251.6679 cm^3
• 极化性: 91.41766 Å^3
• 极化表面积: 226.99 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.52
• LOG S: -4.83
• 溶解度: 1.32e-02 g/l

详细说明

DrugBank - DB03021

Drug information: experimental