(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol

• ChemBase编号: 204512
• 分子式: C27H45NO2
• 平均质量: 415.6517
• 单一同位素质量: 415.34502969
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](CC4)O)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@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
• InChIKey: XYNPYHXGMWJBLV-MFRNJXNGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-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-ol
• IUPAC传统名: (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-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-ol

登记号

• PubChem SID: 164260422
• PubChem CID: 255997

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8373392
• LogD (pH = 7.4): 2.9038544
• Log P: 5.015457
• 摩尔折射率: 121.0968 cm^3
• 极化性: 48.931477 Å^3
• 极化表面积: 41.49 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 Genuine Natural Compounds