(1R,2R,4aS,6aS,6bR,8aS,10R,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-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: 305185
• 分子式: C30H46O6
• 平均质量: 502.68264
• 单一同位素质量: 502.32943919
• SMILES: C1(=O)[C@@H](C([C@H]2[C@]([C@@H]1O)([C@@H]1[C@@](CC2)([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)O
• Canonical SMILES: O=C1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C
• InChI: InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: VBLIMTVKFVIDFU-PAZRJNPVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,6aS,6bR,8aS,10R,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-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,8aS,10R,12S,12aR,12bS,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,7,8,8a,10,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• 别名: 1-Hydroxy-2-oxopomolic acid

登记号

• CAS号: 217466-37-0

理论计算性质

• Acid pKa: 4.5395446
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.961403
• LogD (pH = 7.4): 1.1890917
• Log P: 3.9658284
• 摩尔折射率: 137.1054 cm^3
• 极化性: 54.55652 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder