2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 209604
• 分子式: C35H47NO9
• 平均质量: 625.74898
• 单一同位素质量: 625.32508209
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3cc(c(cc3)OC)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: COc1cc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@]2(C)C[C@H](O)[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)ccc1OC
• InChI: InChI=1S/C35H47NO9/c1-33-14-11-23(37)18-22(33)6-7-24-25-12-15-35(42,34(25,2)19-26(38)32(24)33)29(39)20-45-31(41)10-9-30(40)36-16-13-21-5-8-27(43-3)28(17-21)44-4/h5,8,17-18,24-26,32,38,42H,6-7,9-16,19-20H2,1-4H3,(H,36,40)/t24-,25-,26-,32+,33-,34-,35-/m0/s1
• InChIKey: OZDIMYJARFKRMU-IMMIPHHMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164265514
• PubChem CID: 16402863

理论计算性质

• Acid pKa: 12.608835
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.6556797
• LogD (pH = 7.4): 2.655677
• Log P: 2.65568
• 摩尔折射率: 166.4577 cm^3
• 极化性: 65.350426 Å^3
• 极化表面积: 148.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

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