(1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2(10),3,8,19-tetraen-13-ol

• ChemBase编号: 186198
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: [C@@]123[C@](OCc4c2cc2c(c4)OCO2)(CN([C@@H]1C[C@@H](C=C3)OC)C)O
• Canonical SMILES: CO[C@@H]1C=C[C@@]23[C@@H](C1)N(C)C[C@@]3(O)OCc1c2cc2OCOc2c1
• InChI: InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16-,17+,18-/m1/s1
• InChIKey: YLWAQARRNQVEHD-GQAVTEOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^1,^1^6.0^2,^1^0.0^4,^8]icosa-2(10),3,8,19-tetraen-13-ol
• IUPAC传统名: (1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^1,^1^6.0^2,^1^0.0^4,^8]icosa-2(10),3,8,19-tetraen-13-ol

登记号

• PubChem SID: 164242108
• PubChem CID: 11873227

理论计算性质

• Acid pKa: 11.086838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7699606
• LogD (pH = 7.4): 0.88917994
• Log P: 1.2791916
• 摩尔折射率: 87.3226 cm^3
• 极化性: 34.17407 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds