(2'R,14'S,15'S)-14'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-14'-carbonitrile

• ChemBase编号: 185284
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@]1(C#N)O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: N#C[C@]1(O)CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16?,17?,18?,19-,20-,21+/m0/s1
• InChIKey: VRSHJJXUDZAQKD-WZSRHMHXSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,14'S,15'S)-14'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile
• IUPAC传统名: (2'R,14'S,15'S)-14'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile

登记号

• PubChem SID: 164241194
• PubChem CID: 16396242

理论计算性质

• Acid pKa: 11.866223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0298977
• LogD (pH = 7.4): 3.029883
• Log P: 3.0298977
• 摩尔折射率: 99.8064 cm^3
• 极化性: 39.21303 Å^3
• 极化表面积: 62.48 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