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

• ChemBase编号: 191700
• 分子式: C32H51NO4
• 平均质量: 513.75164
• 单一同位素质量: 513.38180912
• 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](C[C@@H](OC(=O)CC)CC5)CC4)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: CCC(=O)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/C32H51NO4/c1-7-28(35)36-23-11-13-30(5)22(16-23)8-9-24-25(30)12-14-31(6)26(24)17-27-29(31)20(3)32(37-27)15-10-19(2)18-33(32)21(4)34/h19-20,22-27,29H,7-18H2,1-6H3/t19-,20-,22-,23-,24+,25-,26-,27-,29-,30-,31-,32-/m0/s1
• InChIKey: DXMDPHAXDRRXJJ-HTORHFJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247610
• PubChem CID: 16397714

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7670593
• LogD (pH = 7.4): 5.7670608
• Log P: 5.7670608
• 摩尔折射率: 144.4411 cm^3
• 极化性: 57.95776 Å^3
• 极化表面积: 55.84 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: Derivatives & analogs of Natural Compounds