(1R,2R,4aS,6aS,6bR,8R,8aR,12aR,12bR,14bS)-1,8-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 304594
• 分子式: C30H46O5
• 平均质量: 486.68324
• 单一同位素质量: 486.33452457
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](C[C@H]2O)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@]1(C)O)C)C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O
• InChI: InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-20,22-23,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,22-,23+,26-,27-,28-,29-,30+/m1/s1
• InChIKey: FBFIXJZBTJKFHW-YMRXGCIXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,6aS,6bR,8R,8aR,12aR,12bR,14bS)-1,8-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: (1R,2R,4aS,6aS,6bR,8R,8aR,12aR,12bR,14bS)-1,8-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• 别名: 6β,19-Dihydroxy-3-oxours-12-en-28-oic acid

登记号

• CAS号: 194027-11-7

理论计算性质

• Acid pKa: 4.5518203
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.605905
• LogD (pH = 7.4): 1.8326983
• Log P: 4.5993147
• 摩尔折射率: 136.0733 cm^3
• 极化性: 53.922615 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder