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-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 210622
• 分子式: C35H47NO8
• 平均质量: 609.74958
• 单一同位素质量: 609.33016747
• 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)CC2)O)C
• Canonical SMILES: COc1cc(CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)ccc1OC
• InChI: InChI=1S/C35H47NO8/c1-33-15-11-24(37)20-23(33)6-7-25-26(33)12-16-34(2)27(25)13-17-35(34,41)30(38)21-44-32(40)10-9-31(39)36-18-14-22-5-8-28(42-3)29(19-22)43-4/h5,8,19-20,25-27,41H,6-7,9-18,21H2,1-4H3,(H,36,39)/t25-,26+,27+,33+,34+,35+/m1/s1
• InChIKey: UPWSSCXHVGUGOA-LEOOHTRYSA-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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164266532
• PubChem CID: 16403399

理论计算性质

• Acid pKa: 12.615525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9644446
• LogD (pH = 7.4): 3.964442
• Log P: 3.9644446
• 摩尔折射率: 164.8652 cm^3
• 极化性: 64.70453 Å^3
• 极化表面积: 128.23 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