(2R,3R,4R,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

• ChemBase编号: 1700
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3c(cccc3)c3c1c1c(c4c(cccc4)n21)c1c3[C@H](O)NC1=O
• Canonical SMILES: CN[C@@H]1C[C@@H]2O[C@@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@@H](NC1=O)O
• InChI: InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27+,28-/m1/s1
• InChIKey: PBCZSGKMGDDXIJ-XMCQDBRXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• IUPAC传统名: @7-hydroxystaurosporine
• 别名: 7-Hydroxystaurosporine

登记号

• CAS号: 112953-11-4
• PubChem SID: 46508077; 160965157
• PubChem CID: 46936262

理论计算性质

JChem

• Acid pKa: 10.900152
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42604303
• LogD (pH = 7.4): 1.4849496
• Log P: 3.4204836
• 摩尔折射率: 133.402 cm^3
• 极化性: 56.554142 Å^3
• 极化表面积: 89.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -3.79
• 溶解度: 7.89e-02 g/l

详细说明

DrugBank - DB01933

Drug information: experimental