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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 211160
• 分子式: C36H45NO10
• 平均质量: 651.7432
• 单一同位素质量: 651.30434665
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OCC)Cc3ccc(cc3)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C36H45NO10/c1-4-46-33(44)27(17-21-5-8-23(38)9-6-21)37-30(42)11-12-31(43)47-20-29(41)36(45)16-14-26-25-10-7-22-18-24(39)13-15-34(22,2)32(25)28(40)19-35(26,36)3/h5-6,8-9,18,25-27,32,38,45H,4,7,10-17,19-20H2,1-3H3,(H,37,42)/t25?,26?,27?,32?,34-,35-,36-/m0/s1
• InChIKey: ARGSAHDGPPMQOI-AYWCRELUSA-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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164267070
• PubChem CID: 16403694

理论计算性质

• Acid pKa: 9.501812
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.24557
• LogD (pH = 7.4): 3.2422123
• Log P: 3.2456129
• 摩尔折射率: 169.9346 cm^3
• 极化性: 66.69767 Å^3
• 极化表面积: 173.37 Å^2
• 可自由旋转的化学键: 13
• 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