(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 189750
• 分子式: C38H53NO5
• 平均质量: 603.83112
• 单一同位素质量: 603.3923738
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1)C)C
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C38H53NO5/c1-35(2)25-38(21-23-43-35,26-8-6-5-7-9-26)20-22-39-33(41)14-15-34(42)44-32-13-12-30-29-11-10-27-24-28(40)16-18-36(27,3)31(29)17-19-37(30,32)4/h5-9,24,29-32H,10-23,25H2,1-4H3,(H,39,41)/t29?,30?,31?,32?,36-,37-,38?/m0/s1
• InChIKey: WAIWYFATGIMSTF-SFYUPVQQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164245660
• PubChem CID: 16397353

理论计算性质

• Acid pKa: 15.857188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9675493
• LogD (pH = 7.4): 5.9675493
• Log P: 5.9675493
• 摩尔折射率: 172.7921 cm^3
• 极化性: 68.11173 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds