(1R,2S,4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,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: 205203
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C12=CCC3[C@]([C@@]1(CC[C@@]1([C@H]2[C@@H]([C@H](CC1)C)C)C(=O)O)C)(CCC1[C@@]3(CC[C@@H](C1(C)C)O)C)C
• Canonical SMILES: C[C@H]1CC[C@]2([C@@H]([C@@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23-,24-,27-,28+,29+,30-/m0/s1
• InChIKey: WCGUUGGRBIKTOS-VBHYNFBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261113
• PubChem CID: 16401315

理论计算性质

• Log P: 6.581805
• 摩尔折射率: 133.698 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
• Acid pKa: 4.744127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.7564616
• LogD (pH = 7.4): 3.9795034

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds