(1'S,2R,2'S,7'R,10'S,11'S,14'S,15'S,17'R)-14'-acetyl-17'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-3'-one

• ChemBase编号: 208155
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@]4(C(=O)CC5(C[C@H]4CC3)OCCO5)C)[C@@H](C1)O)CC[C@@H]2C(=O)C)C
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@]1(C)[C@H](CC3)CC3(CC1=O)OCCO3)CC[C@@H]2C(=O)C
• InChI: InChI=1S/C23H34O5/c1-13(24)16-6-7-17-15-5-4-14-10-23(27-8-9-28-23)12-19(26)22(14,3)20(15)18(25)11-21(16,17)2/h14-18,20,25H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,20-,21-,22-/m1/s1
• InChIKey: WFVNJFCMHPDSFZ-RDUKLKAISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'S,7'R,10'S,11'S,14'S,15'S,17'R)-14'-acetyl-17'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3'-one
• IUPAC传统名: (1'S,2R,2'S,7'R,10'S,11'S,14'S,15'S,17'R)-14'-acetyl-17'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3'-one

登记号

• PubChem SID: 164264065
• PubChem CID: 11876254

理论计算性质

• Acid pKa: 14.854432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8631399
• LogD (pH = 7.4): 2.8631399
• Log P: 2.8631399
• 摩尔折射率: 104.1495 cm^3
• 极化性: 41.62251 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 1
• 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