(4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid

• ChemBase编号: 184314
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: [C@@]12([C@]3([C@@H]([C@H]4[C@@](C(=O)O)(CC3)CCC(C4)(C)C)CCC1[C@@]1(C(C([C@H](CC1)O)(C)C)CC2)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H50O3/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/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21?,22?,23+,27+,28-,29-,30+/m1/s1
• InChIKey: JKLISIRFYWXLQG-NQKKGPOWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid
• IUPAC传统名: (4aS,6aR,6bR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-hexadecahydropicene-4a-carboxylic acid

登记号

• PubChem SID: 164240224
• PubChem CID: 16395940

理论计算性质

• Acid pKa: 4.774486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.2007113
• LogD (pH = 7.4): 4.424927
• Log P: 7.000413
• 摩尔折射率: 132.7745 cm^3
• 极化性: 53.470753 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: Rare Genuine Natural Compounds