(1S,8S,10S,11S,12S)-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-one

• ChemBase编号: 305039
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(CC(=O)[C@@H]([C@]3(O1)OC)OC)CCN4C)OC)OC
• Canonical SMILES: CO[C@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)CC2
• InChI: InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21+/m0/s1
• InChIKey: UTTZNWQGZHNUIG-DXUGQKIESA-N

名称和登记号

名称

• IUPAC标准名: (1S,8S,10S,11S,12S)-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-one
• IUPAC传统名: (1S,8S,10S,11S,12S)-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-one
• 别名: Epistephamiersine

登记号

• CAS号: 52389-15-8

理论计算性质

• Acid pKa: 15.812957
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.04767534
• LogD (pH = 7.4): 1.4593805
• Log P: 1.6268632
• 摩尔折射率: 101.0806 cm^3
• 极化性: 40.105804 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder