(1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase编号: 305324
• 分子式: C32H50O5
• 平均质量: 514.7364
• 单一同位素质量: 514.3658247
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H]1C[C@@](O[C@H]1OC)([C@@H]1C(C)(C)O1)OC)C)C)C)(C)C
• Canonical SMILES: CO[C@@H]1O[C@@](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(OC)[C@H]1OC1(C)C
• InChI: InChI=1S/C32H50O5/c1-27(2)23-11-10-22-21(29(23,5)15-14-24(27)33)13-17-30(6)20(12-16-31(22,30)7)19-18-32(35-9,36-25(19)34-8)26-28(3,4)37-26/h10,19-21,23,25-26H,11-18H2,1-9H3/t19-,20-,21-,23-,25+,26-,29+,30-,31+,32+/m0/s1
• InChIKey: JVUGRGHUBITBGR-ICHSNPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC传统名: (1R,2R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2,5-dimethoxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• 别名: 21,23:24,25-Diepoxy-21,23- dimethoxytirucall-7-en-3-one

登记号

• CAS号: 1351617-74-7

理论计算性质

• Acid pKa: 19.911734
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.452491
• LogD (pH = 7.4): 6.452491
• Log P: 6.452491
• 摩尔折射率: 144.6948 cm^3
• 极化性: 57.892498 Å^3
• 极化表面积: 57.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder