1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187809
• 分子式: C33H45NO5
• 平均质量: 535.7141
• 单一同位素质量: 535.32977355
• SMILES: c12C(CC(=O)C3[C@@]4(C(C5C([C@@]6(C(=CC5)CC(CC6)O)C)CC4)CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC3[C@]2(C)CCC2C3CC=C3[C@]2(C)CCC(C3)O)C)cc2c1OCO2
• InChI: InChI=1S/C33H45NO5/c1-32-12-9-21(35)16-20(32)5-6-22-23-7-8-25(33(23,2)13-10-24(22)32)27(36)17-26-29-19(11-14-34(26)3)15-28-30(31(29)37-4)39-18-38-28/h5,15,21-26,35H,6-14,16-18H2,1-4H3/t21?,22?,23?,24?,25?,26?,32-,33-/m0/s1
• InChIKey: HFVXXBWONQVENR-CHUYNUJPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-[(2R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243719
• PubChem CID: 16396900

理论计算性质

• Acid pKa: 18.106808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5748892
• LogD (pH = 7.4): 4.87744
• Log P: 4.9995604
• 摩尔折射率: 151.7076 cm^3
• 极化性: 59.60181 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds