(1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-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: 304999
• 分子式: C30H37NO9
• 平均质量: 555.61608
• 单一同位素质量: 555.24683177
• 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)CCN4C)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@H]1C[C@@]23CCN([C@@]43[C@]([C@H]1OC)(OC)O[C@H](c1c2c(OC)c(cc1)OC)C4)C
• InChI: InChI=1S/C30H37NO9/c1-31-13-12-28-15-23(39-27(32)17-8-10-19(33-2)21(14-17)35-4)26(37-6)30(38-7)29(28,31)16-22(40-30)18-9-11-20(34-3)25(36-5)24(18)28/h8-11,14,22-23,26H,12-13,15-16H2,1-7H3/t22-,23-,26-,28-,29-,30+/m0/s1
• InChIKey: ZJVAKRVTPDQSFJ-UTBCSBHFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-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: (1S,8S,10S,11S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-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: BBP01365

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.0042946
• LogD (pH = 7.4): 2.7578743
• Log P: 3.395482
• 摩尔折射率: 144.7264 cm^3
• 极化性: 57.25809 Å^3
• 极化表面积: 94.15 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