4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[N-(morpholin-4-yl)carboximidoyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 188738
• 分子式: C27H40N2O6
• 平均质量: 488.6163
• 单一同位素质量: 488.28863701
• 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=NN1CCOCC1
• 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=NN1CCOCC1)O)O
• InChI: InChI=1S/C27H40N2O6/c1-24-6-3-21-22(27(24,33)9-5-20(24)18-14-23(31)35-16-18)4-8-26(32)15-19(30)2-7-25(21,26)17-28-29-10-12-34-13-11-29/h14,17,19-22,30,32-33H,2-13,15-16H2,1H3/t19-,20+,21-,22+,24+,25-,26-,27-/m0/s1
• InChIKey: CERLQMOZFXRTGG-RHNCHTQUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[N-(morpholin-4-yl)carboximidoyl]tetracyclo[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)-5,7,11-trihydroxy-15-methyl-2-[N-(morpholin-4-yl)carboximidoyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164244648
• PubChem CID: 71753121

理论计算性质

• Acid pKa: 7.1828194
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5141331
• LogD (pH = 7.4): 0.10933222
• Log P: 0.5317927
• 摩尔折射率: 130.1419 cm^3
• 极化性: 51.360626 Å^3
• 极化表面积: 111.82 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

• 简要说明: Z/E Isomers
• 分类: Rare Derivatives of Natural Compounds