[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),12,16-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 179512
• 分子式: C30H32N2O5
• 平均质量: 500.58548
• 单一同位素质量: 500.23112213
• SMILES: c1ccc2c(c1)c1c3n2C(=C[C@]2([C@@H]3N(CC1)C=CC2)CC)COC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CC[C@]12CC=CN3[C@@H]2c2n(C(=C1)COC(=O)c1cc(OC)c(c(c1)OC)OC)c1c(c2CC3)cccc1
• InChI: InChI=1S/C30H32N2O5/c1-5-30-12-8-13-31-14-11-22-21-9-6-7-10-23(21)32(26(22)28(30)31)20(17-30)18-37-29(33)19-15-24(34-2)27(36-4)25(16-19)35-3/h6-10,13,15-17,28H,5,11-12,14,18H2,1-4H3/t28-,30+/m1/s1
• InChIKey: SWQGMSKLVDNQQP-DGPALRBDSA-N

名称和登记号

名称

• IUPAC标准名: [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18),12,16-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate
• IUPAC传统名: [(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^2,^7.0^8,^1^8.0^1^5,^1^9]nonadeca-2,4,6,8(18),12,16-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate
• 别名: (3α,16α)-17,18-Didehydroeburnamenine-14-methanol 3,4,5-Trimethoxybenzoate; RGH 4417; Vinmegallate

登记号

• CAS号: 83482-77-3
• PubChem SID: 164235422
• PubChem CID: 71752958

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5412478
• LogD (pH = 7.4): 4.788276
• Log P: 4.8927865
• 摩尔折射率: 144.0829 cm^3
• 极化性: 55.81691 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - V314800

Anticancer component and medicinal adjuvant.

参考文献

• Keve, T., et al.: Acta Pharmaceutica Hungarica, 57, 199 (1987)