2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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: 212646
• 分子式: C40H53NO8
• 平均质量: 675.85072
• 单一同位素质量: 675.37711766
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C40H53NO8/c1-36(2)25-39(19-21-49-36,26-8-6-5-7-9-26)18-20-41-33(45)12-13-34(46)48-24-32(44)40(47)17-15-30-29-11-10-27-22-28(42)14-16-37(27,3)35(29)31(43)23-38(30,40)4/h5-9,22,29-30,35,47H,10-21,23-25H2,1-4H3,(H,41,45)/t29?,30?,35?,37-,38-,39?,40-/m0/s1
• InChIKey: NOHWWZMHQYUGPB-KWHIBFJNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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: 164268556
• PubChem CID: 16404576

理论计算性质

• Acid pKa: 12.600619
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.262807
• LogD (pH = 7.4): 4.262804
• Log P: 4.262807
• 摩尔折射率: 184.8371 cm^3
• 极化性: 72.58383 Å^3
• 极化表面积: 136.07 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

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