(1R,2R,7R,11S,14S,15S)-14-[(2S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase编号: 304914
• 分子式: C33H54O6
• 平均质量: 546.77826
• 单一同位素质量: 546.39203945
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C(OC)OC)CC(=O)C(C(C)(C)OC)O)C)C)C)(C)C
• Canonical SMILES: COC([C@H]([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)CC(=O)C(C(OC)(C)C)O)OC
• InChI: InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20-,21-,22-,25-,27?,31+,32-,33+/m0/s1
• InChIKey: AFCYWZPQVMRZHS-MNSIPBOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,11S,14S,15S)-14-[(2S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-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-[(2S)-5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-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: BBP01260

理论计算性质

• Acid pKa: 12.288634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.601934
• LogD (pH = 7.4): 5.601928
• Log P: 5.601934
• 摩尔折射率: 153.9911 cm^3
• 极化性: 61.193607 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder