(1S,4S,5'R,6R,7S,8R,9S,13R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16,18-diene

• ChemBase编号: 206483
• 分子式: C27H41NO
• 平均质量: 395.62054
• 单一同位素质量: 395.31881494
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C=CCC4)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@](C1CC2)(C)CCC=C3)C
• InChI: InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/t17-,18+,20-,21?,22?,23+,24+,25+,26+,27-/m1/s1
• InChIKey: OYNIUJOJEWHJPN-JGSOQTINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5'R,6R,7S,8R,9S,13R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidine]-16,18-diene
• IUPAC传统名: (1S,4S,5'R,6R,7S,8R,9S,13R)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidine]-16,18-diene

登记号

• PubChem SID: 164262393
• PubChem CID: 16401615

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4565566
• LogD (pH = 7.4): 3.5230718
• Log P: 5.6346745
• 摩尔折射率: 121.3939 cm^3
• 极化性: 47.861492 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 0
• 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