(2S,4aS,6aR,6bS,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid

• ChemBase编号: 206947
• 分子式: C30H46O3
• 平均质量: 454.68444
• 单一同位素质量: 454.34469533
• SMILES: C12=CC=C3[C@]([C@@]1(CCC1[C@@]2(CC[C@@H](C1(C)C)O)C)C)(CC[C@@]1([C@H]3C[C@@](C(=O)O)(CC1)C)C)C
• Canonical SMILES: OC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21?,23-,26+,27-,28-,29+,30+/m0/s1
• InChIKey: DPWVNICGMWYCAP-GMKYIAJJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aS,6aR,6bS,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid
• IUPAC传统名: (2S,4aS,6aR,6bS,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid

登记号

• PubChem SID: 164262857
• PubChem CID: 16401730

理论计算性质

• Acid pKa: 4.587452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2276406
• LogD (pH = 7.4): 3.4522767
• Log P: 6.189254
• 摩尔折射率: 134.4745 cm^3
• 极化性: 52.99204 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

• 简要说明: Diastereomers & Conformers
• 分类: Rare Genuine Natural Compounds