(1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate

• ChemBase编号: 305118
• 分子式: C26H27NO9
• 平均质量: 497.49388
• 单一同位素质量: 497.16858145
• SMILES: c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(C[C@@H]([C@@H]([C@]2(O1)OC)O)OC(=O)c1cc(c(cc1)O)OC)CCN4
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@H]1C[C@@]23CCN[C@@]43[C@]([C@H]1O)(OC)O[C@H](c1c2cc2OCOc2c1)C4
• InChI: InChI=1S/C26H27NO9/c1-31-17-7-13(3-4-16(17)28)23(30)35-21-10-24-5-6-27-25(24)11-20(36-26(25,32-2)22(21)29)14-8-18-19(9-15(14)24)34-12-33-18/h3-4,7-9,20-22,27-29H,5-6,10-12H2,1-2H3/t20-,21-,22-,24-,25-,26+/m0/s1
• InChIKey: BTDVYOKUHWMJJD-FWQMOCORSA-N

名称和登记号

名称

• IUPAC标准名: (1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate
• IUPAC传统名: (1S,11S,13S,14S,15S,16S)-15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate
• 别名: Stephavanine

登记号

• CAS号: 33116-33-5

理论计算性质

• Acid pKa: 8.736373
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.90553385
• LogD (pH = 7.4): 0.5060878
• Log P: 1.5540663
• 摩尔折射率: 123.0387 cm^3
• 极化性: 49.07466 Å^3
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder