2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 208893
• 分子式: C40H55NO7
• 平均质量: 661.8672
• 单一同位素质量: 661.39785311
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C40H55NO7/c1-36(2)26-39(21-23-48-36,27-8-6-5-7-9-27)20-22-41-34(44)12-13-35(45)47-25-33(43)40(46)19-16-32-30-11-10-28-24-29(42)14-17-37(28,3)31(30)15-18-38(32,40)4/h5-9,24,30-32,46H,10-23,25-26H2,1-4H3,(H,41,44)/t30-,31+,32+,37+,38+,39?,40+/m1/s1
• InChIKey: HHFOUNVSLCIOMO-GFVCEBLDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164264803
• PubChem CID: 16402486

理论计算性质

• Acid pKa: 12.616384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.186057
• LogD (pH = 7.4): 5.1860547
• Log P: 5.1860576
• 摩尔折射率: 184.1698 cm^3
• 极化性: 72.494896 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 11
• 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