(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 209798
• 分子式: C26H38O4
• 平均质量: 414.57752
• 单一同位素质量: 414.2770097
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1C1(OC(=O)CC1)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C2(C)CCC(=O)O2)C)C1)C
• InChI: InChI=1S/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19-,20-,21-,22-,24-,25-,26?/m0/s1
• InChIKey: ZSUHSKYVVTXINZ-ULGQVVFWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164265708
• PubChem CID: 16402962

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4068804
• LogD (pH = 7.4): 4.4068804
• Log P: 4.4068804
• 摩尔折射率: 115.8727 cm^3
• 极化性: 46.25953 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds