(1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

• ChemBase编号: 3279
• 分子式: C52H76N2O13
• 平均质量: 937.16544
• 单一同位素质量: 936.5347405
• SMILES: CC[C@H]1/C=C(\C)/[C@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)/C(=C/[C@@H]1CC[C@@H](Oc2ccc3n(C)ccc3c2)[C@@H](C1)OC)/C
• Canonical SMILES: CO[C@@H]1C[C@@H](CC[C@H]1Oc1ccc2c(c1)ccn2C)/C=C(/[C@@H]1OC(=O)[C@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H]([C@H](/C(=C/[C@@H](C(=O)C[C@H]([C@@H]1C)O)CC)/C)O)C)OC)[C@@H](C[C@H]2C)OC)\C
• InChI: InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1
• InChIKey: APSPCHLQXFEUHG-ZOQAXNDZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
• IUPAC传统名: (1R,9R,12R,13S,14R,17S,18E,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methylindol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
• 别名: L-709,587

登记号

• PubChem SID: 160966721; 46504459
• PubChem CID: 46936735

理论计算性质

JChem

• Acid pKa: 9.955606
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 6.957257
• LogD (pH = 7.4): 6.9560666
• Log P: 6.957272
• 摩尔折射率: 252.6568 cm^3
• 极化性: 100.544044 Å^3
• 极化表面积: 192.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.48
• LOG S: -5.31
• 溶解度: 4.55e-03 g/l

详细说明

DrugBank - DB03621

Drug information: experimental