(1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-one

• ChemBase编号: 203081
• 分子式: C27H42O2
• 平均质量: 398.62118
• 单一同位素质量: 398.31848058
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(=O)CC4)CC3)C)CC[C@@H]1C1C3OC[C@]1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C1CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]13C2C(OC1)C(CC3)(C)C)C)C
• InChI: InChI=1S/C27H42O2/c1-23(2)12-14-27-15-13-25(4)18(21(27)22(23)29-16-27)6-7-20-24(3)10-9-19(28)17(24)8-11-26(20,25)5/h17-18,20-22H,6-16H2,1-5H3/t17?,18-,20?,21?,22?,24+,25-,26-,27-/m1/s1
• InChIKey: UWBPSDCYSHEQGU-KWRXVKFWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.0^1,^1^7.0^4,^1^6.0^5,^1^3.0^8,^1^2]tricosan-9-one
• IUPAC传统名: (1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.0^1,^1^7.0^4,^1^6.0^5,^1^3.0^8,^1^2]tricosan-9-one

登记号

• PubChem SID: 164258991
• PubChem CID: 16400516

理论计算性质

• Acid pKa: 19.946947
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8127213
• LogD (pH = 7.4): 5.8127213
• Log P: 5.8127213
• 摩尔折射率: 116.2875 cm^3
• 极化性: 46.85794 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds