(4aR,5S,8aS)-5-[(1S,2R,2'S,7'S,9'S)-9'-(acetyloxy)-2',3,6',6'-tetramethyl-13'-oxo-14'-oxaspiro[cyclohexane-1,12'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(10'),3,11'(15'),16'-tetraen-2-ylmethyl]-1,1-dimethyl-6-methylidene-decahydronaphthalene-4a-carboxylic acid

• ChemBase编号: 305671
• 分子式: C42H56O6
• 平均质量: 656.89044
• 单一同位素质量: 656.40768951
• SMILES: C1CC([C@H]2[C@](C1)(c1c([C@H](C2)OC(=O)C)c2c(cc1)OC(=O)[C@]12[C@@H](C(=CCC1)C)C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C(=O)O)C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c1c(cc2)OC(=O)[C@@]21CCC=C([C@H]2C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C(=O)O)C)C
• InChI: InChI=1S/C42H56O6/c1-24-12-9-20-42(29(24)22-28-25(2)13-16-32-38(4,5)18-11-21-41(28,32)36(44)45)35-30(48-37(42)46)15-14-27-34(35)31(47-26(3)43)23-33-39(6,7)17-10-19-40(27,33)8/h12,14-15,28-29,31-33H,2,9-11,13,16-23H2,1,3-8H3,(H,44,45)/t28-,29+,31-,32-,33-,40+,41-,42-/m0/s1
• InChIKey: OXWHIFHQUHPEDR-LARYDQPWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,5S,8aS)-5-[(1S,2R,2'S,7'S,9'S)-9'-(acetyloxy)-2',3,6',6'-tetramethyl-13'-oxo-14'-oxaspiro[cyclohexane-1,12'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(10'),3,11'(15'),16'-tetraen-2-ylmethyl]-1,1-dimethyl-6-methylidene-decahydronaphthalene-4a-carboxylic acid
• IUPAC传统名: (4aR,5S,8aS)-5-[(1S,2R,2'S,7'S,9'S)-9'-(acetyloxy)-2',3,6',6'-tetramethyl-13'-oxo-14'-oxaspiro[cyclohexane-1,12'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(10'),3,11'(15'),16'-tetraen-2-ylmethyl]-1,1-dimethyl-6-methylidene-hexahydro-2H-naphthalene-4a-carboxylic acid
• 别名: BBP02243

理论计算性质

• Acid pKa: 4.1592965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.8346567
• LogD (pH = 7.4): 6.1312027
• Log P: 9.191937
• 摩尔折射率: 186.8133 cm^3
• 极化性: 73.69779 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder