(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 (2E)-3-phenylprop-2-enoate

• ChemBase编号: 305000
• 分子式: C30H35NO7
• 平均质量: 521.6014
• 单一同位素质量: 521.24135247
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)OC(=O)/C=C/c1ccccc1)CCN4C)OC)OC
• Canonical SMILES: CO[C@H]1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2
• InChI: InChI=1S/C30H35NO7/c1-31-16-15-28-17-23(37-24(32)14-11-19-9-7-6-8-10-19)27(35-4)30(36-5)29(28,31)18-22(38-30)20-12-13-21(33-2)26(34-3)25(20)28/h6-14,22-23,27H,15-18H2,1-5H3/b14-11+/t22-,23-,27-,28-,29-,30+/m0/s1
• InChIKey: DBIVPILOXIUPNX-DWONMQBWSA-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 (2E)-3-phenylprop-2-enoate
• 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 (2E)-3-phenylprop-2-enoate
• 别名: BBP01366

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.858228
• LogD (pH = 7.4): 3.6118078
• Log P: 4.2494154
• 摩尔折射率: 141.5457 cm^3
• 极化性: 55.712627 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil