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

• ChemBase编号: 207558
• 分子式: C29H47NO3
• 平均质量: 457.68838
• 单一同位素质量: 457.35559437
• SMILES: [C@]12(N(C(=O)C)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@H](CC5)O)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CN2C(=O)C)C)C)C
• InChI: InChI=1S/C29H47NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26,32H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
• InChIKey: NMSBQRSQYHTTIB-OMRXZHHXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-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]-1'-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-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]-1'-yl]ethanone

登记号

• PubChem SID: 164263468
• PubChem CID: 16401869

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.625398
• LogD (pH = 7.4): 4.625399
• Log P: 4.625399
• 摩尔折射率: 130.6627 cm^3
• 极化性: 52.286846 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 0
• 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