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-[(2,2-dimethoxyethyl)carbamoyl]propanoate

• ChemBase编号: 210775
• 分子式: C29H43NO8
• 平均质量: 533.65362
• 单一同位素质量: 533.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(OC)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COC(CNC(=O)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)OC
• InChI: InChI=1S/C29H43NO8/c1-27-12-9-19(31)15-18(27)5-6-20-21(27)10-13-28(2)22(20)11-14-29(28,35)23(32)17-38-25(34)8-7-24(33)30-16-26(36-3)37-4/h15,20-22,26,35H,5-14,16-17H2,1-4H3,(H,30,33)/t20-,21+,22+,27+,28+,29+/m1/s1
• InChIKey: HILGGRLSUGSIMC-XOAARHKISA-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-[(2,2-dimethoxyethyl)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-[(2,2-dimethoxyethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164266685
• PubChem CID: 16403481

理论计算性质

• Acid pKa: 12.564032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4985797
• LogD (pH = 7.4): 2.4985769
• Log P: 2.49858
• 摩尔折射率: 139.3958 cm^3
• 极化性: 55.18802 Å^3
• 极化表面积: 128.23 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

• 分类: Derivatives & analogs of Natural Compounds