1-[(1'S,2R,2'R,10'R,11'S,14'R,15'S)-14'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-yl]ethan-1-one

• ChemBase编号: 119266
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)CC1(OCCO1)CC3)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,23+/m1/s1
• InChIKey: JTZTZZVWEJMKLI-JHLACRBESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1'S,2R,2'R,10'R,11'S,14'R,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'-en-14'-yl]ethan-1-one; 1-[(1'S,2'R,10'R,11'S,14'R,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'-en-14'-yl]ethan-1-one
• IUPAC传统名: 1-[(1'S,2R,2'R,10'R,11'S,14'R,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'-en-14'-yl]ethanone; 1-[(1'S,2'R,10'R,11'S,14'R,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'-en-14'-yl]ethanone
• 别名: 1-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl)ethanone

登记号

• PubChem SID: 162107464
• PubChem CID: 7076862

理论计算性质

• Acid pKa: 12.699632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3015745
• LogD (pH = 7.4): 3.3015723
• Log P: 3.3015745
• 摩尔折射率: 104.3782 cm^3
• 极化性: 41.284805 Å^3
• 极化表面积: 55.76 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