4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(E)-N-cyclohexylcarboximidoyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 209973
• 分子式: C29H43NO5
• 平均质量: 485.65542
• 单一同位素质量: 485.31412348
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)/C=N/C1CCCCC1
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@@]1(CC[C@@H](C2)O)/C=N/C1CCCCC1)O)O
• InChI: InChI=1S/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: YLGZIVFTZIXXIM-SIQPSBIZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(E)-N-cyclohexylcarboximidoyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(E)-N-cyclohexylcarboximidoyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164265883
• PubChem CID: 15838513

理论计算性质

• Acid pKa: 7.47143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2360024
• LogD (pH = 7.4): 2.2858064
• Log P: 2.2989252
• 摩尔折射率: 133.8849 cm^3
• 极化性: 52.889133 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds