(6R)-6-[(1S,12S,14S,15E,16R)-15-ethylidene-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one

• ChemBase编号: 305804
• 分子式: C31H41N3O7
• 平均质量: 567.67314
• 单一同位素质量: 567.29445067
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/[C@H]3O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H]1NC(CC(=O)C1)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@H]3C[C@@H]4N2[C@H](C3[C@H]2CC(=O)CC(N2)(C)C)Cc2c4[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C31H41N3O7/c1-4-15-17-10-22-25-18(16-7-5-6-8-19(16)32-25)11-21(24(17)20-9-14(36)12-31(2,3)33-20)34(22)29(15)41-30-28(39)27(38)26(37)23(13-35)40-30/h4-8,17,20-24,26-30,32-33,35,37-39H,9-13H2,1-3H3/b15-4+/t17-,20-,21+,22+,23-,24?,26-,27+,28-,29-,30+/m1/s1
• InChIKey: IWFVBGKQRNNHPH-APVKJIJQSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[(1S,12S,14S,15E,16R)-15-ethylidene-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one
• IUPAC传统名: (6R)-6-[(1S,12S,14S,15E,16R)-15-ethylidene-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one
• 别名: BBP02417

理论计算性质

• Acid pKa: 12.208069
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -1.8041545
• LogD (pH = 7.4): -0.21954095
• Log P: 1.1389685
• 摩尔折射率: 150.3987 cm^3
• 极化性: 60.921707 Å^3
• 极化表面积: 147.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder