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

• ChemBase编号: 183690
• 分子式: C33H47NO5
• 平均质量: 537.72998
• 单一同位素质量: 537.34542361
• 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/C12CC3CC(C1)CC(C2)C3
• 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/C12CC3CC(C2)CC(C1)C3)O)O
• InChI: InChI=1S/C33H47NO5/c1-29-6-3-26-27(33(29,38)9-5-25(29)23-13-28(36)39-18-23)4-8-32(37)17-24(35)2-7-31(26,32)19-34-30-14-20-10-21(15-30)12-22(11-20)16-30/h13,19-22,24-27,35,37-38H,2-12,14-18H2,1H3/b34-19+/t20?,21?,22?,24-,25+,26-,27+,29+,30?,31-,32-,33-/m0/s1
• InChIKey: RPQWRIJQHPRPED-GPGQQJLTSA-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-(adamantan-1-yl)carboximidoyl]-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-(adamantan-1-yl)carboximidoyl]-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: 164239600
• PubChem CID: 16395774

理论计算性质

• Acid pKa: 7.294147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0108483
• LogD (pH = 7.4): 2.703035
• Log P: 2.8173616
• 摩尔折射率: 148.4875 cm^3
• 极化性: 58.795673 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds