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-[(1-phenylethyl)carbamoyl]propanoate

• ChemBase编号: 210897
• 分子式: C33H43NO6
• 平均质量: 549.69762
• 单一同位素质量: 549.3090381
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(c3ccccc3)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H43NO6/c1-21(22-7-5-4-6-8-22)34-29(37)11-12-30(38)40-20-28(36)33(39)18-15-27-25-10-9-23-19-24(35)13-16-31(23,2)26(25)14-17-32(27,33)3/h4-8,19,21,25-27,39H,9-18,20H2,1-3H3,(H,34,37)/t21?,25-,26+,27+,31+,32+,33+/m1/s1
• InChIKey: VIEYZFXQTPXFTM-MWUIFSCMSA-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-[(1-phenylethyl)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-[(1-phenylethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164266807
• PubChem CID: 16403544

理论计算性质

• Acid pKa: 12.615321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.407701
• LogD (pH = 7.4): 4.407698
• Log P: 4.407701
• 摩尔折射率: 151.6026 cm^3
• 极化性: 59.63983 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 9
• 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