(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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: 119609
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: [C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@H](C1(C)C)O)C)C)[C@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23+,27-,28+,29+,30-/m0/s1
• InChIKey: MIJYXULNPSFWEK-MTGKVMAVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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: (4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• 别名: (4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

登记号

• PubChem SID: 162107838
• PubChem CID: 16394603

理论计算性质

• Acid pKa: 4.7442603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7696033
• LogD (pH = 7.4): 3.992649
• Log P: 6.5948334
• 摩尔折射率: 133.6245 cm^3
• 极化性: 53.23124 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds