(1S,10R,15S)-5-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-13,14-diol

• ChemBase编号: 217414
• 分子式: C33H39NO6
• 平均质量: 545.66586
• 单一同位素质量: 545.27773797
• SMILES: [C@@]12(C([C@H]3[C@@H](c4c(CC3)cc(cc4)OCC#CC3c4c(c5c(cc4CCN3C)OCO5)OC)CC2)CC(C1O)O)C
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C2CC(C3O)O)C)C)cc2c1OCO2
• InChI: InChI=1S/C33H39NO6/c1-33-12-10-23-22-9-7-21(15-19(22)6-8-24(23)25(33)17-27(35)32(33)36)38-14-4-5-26-29-20(11-13-34(26)2)16-28-30(31(29)37-3)40-18-39-28/h7,9,15-16,23-27,32,35-36H,6,8,10-14,17-18H2,1-3H3/t23-,24-,25?,26?,27?,32?,33+/m1/s1
• InChIKey: JIJBIRWDXBJAGK-JADFSABHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,15S)-5-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-13,14-diol
• IUPAC传统名: (1S,10R,15S)-5-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-13,14-diol

登记号

• PubChem SID: 164273324
• PubChem CID: 16407454

理论计算性质

• Acid pKa: 13.623882
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.7713778
• LogD (pH = 7.4): 4.5684257
• Log P: 4.598671
• 摩尔折射率: 152.1535 cm^3
• 极化性: 59.089664 Å^3
• 极化表面积: 80.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds