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

• ChemBase编号: 305016
• 分子式: C30H33NO8
• 平均质量: 535.58492
• 单一同位素质量: 535.22061702
• 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)CC(=O)N4C)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)C(=O)C2
• InChI: InChI=1S/C30H33NO8/c1-31-23(32)17-28-15-22(38-24(33)14-11-18-9-7-6-8-10-18)27(36-4)30(37-5)29(28,31)16-21(39-30)19-12-13-20(34-2)26(35-3)25(19)28/h6-14,21-22,27H,15-17H2,1-5H3/b14-11+/t21-,22-,27-,28+,29-,30+/m0/s1
• InChIKey: VUYMFOFOQOGUHO-UWVBUPGQSA-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 (2E)-3-phenylprop-2-enoate
• 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 (2E)-3-phenylprop-2-enoate
• 别名: BBP01386

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.297515
• LogD (pH = 7.4): 3.2975154
• Log P: 3.2975154
• 摩尔折射率: 141.1712 cm^3
• 极化性: 55.42785 Å^3
• 极化表面积: 92.76 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: Powder

产品相关信息

• 纯度: 98.5