(1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl 3,4-dimethoxybenzoate

• ChemBase编号: 304991
• 分子式: C30H35NO10
• 平均质量: 569.5996
• 单一同位素质量: 569.22609633
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)OC(=O)c1cc(c(cc1)OC)OC)CC(=O)N4C)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@H]1C[C@@]23CC(=O)N([C@@]43[C@]([C@H]1OC)(OC)O[C@H](c1c2c(OC)c(cc1)OC)C4)C
• InChI: InChI=1S/C30H35NO10/c1-31-23(32)15-28-13-22(40-27(33)16-8-10-18(34-2)20(12-16)36-4)26(38-6)30(39-7)29(28,31)14-21(41-30)17-9-11-19(35-3)25(37-5)24(17)28/h8-12,21-22,26H,13-15H2,1-7H3/t21-,22-,26-,28+,29-,30+/m0/s1
• InChIKey: QIVQUXHPBNBKTE-JKARYBQRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl 3,4-dimethoxybenzoate
• IUPAC传统名: (1R,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-16-oxo-18-oxa-17-azapentacyclo[8.4.3.1^8,^1^1.0^1,^1^0.0^2,^7]octadeca-2(7),3,5-trien-13-yl 3,4-dimethoxybenzoate
• 别名: BBP01356

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.4435816
• LogD (pH = 7.4): 2.4435818
• Log P: 2.4435818
• 摩尔折射率: 144.3519 cm^3
• 极化性: 56.99809 Å^3
• 极化表面积: 111.22 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