methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

• ChemBase编号: 305963
• 分子式: C31H34N2O7
• 平均质量: 546.61086
• 单一同位素质量: 546.23660144
• SMILES: c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N(CC1)C/C(=C/C)/[C@@H](C2)C3(COC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1(COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5
• InChI: InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23+,30-,31?/m1/s1
• InChIKey: VFYWKVVSDATOPJ-MVMNWWGGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^1^0,^1^5]octadeca-2,4,6,8-tetraene-18-carboxylate
• IUPAC传统名: methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^1^0,^1^5]octadeca-2,4,6,8-tetraene-18-carboxylate
• 别名: Alstolenine

登记号

• CAS号: 85769-33-1

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.717765
• LogD (pH = 7.4): 4.088529
• Log P: 4.235229
• 摩尔折射率: 150.7518 cm^3
• 极化性: 57.5433 Å^3
• 极化表面积: 95.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder