(1''S,2''R,3'R,10''S,11''S,15''S,17''S)-2'',15''-dimethyl-17''-[(trimethylsilyl)oxy]dispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6''-en-5''-one

• ChemBase编号: 210929
• 分子式: C26H40O6Si
• 平均质量: 476.6777
• 单一同位素质量: 476.25941553
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O[Si](C)(C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2([C@H]1CC[C@]12OCOC21OCOC2)C)C
• InChI: InChI=1S/C26H40O6Si/c1-23-10-8-18(27)12-17(23)6-7-19-20-9-11-25(26(31-16-29-25)14-28-15-30-26)24(20,2)13-21(22(19)23)32-33(3,4)5/h12,19-22H,6-11,13-16H2,1-5H3/t19-,20-,21-,22+,23-,24-,25+,26?/m0/s1
• InChIKey: KZKVGEIAXRKFFJ-OYUHGRPZSA-N

名称和登记号

名称

• IUPAC标准名: (1''S,2''R,3'R,10''S,11''S,15''S,17''S)-2'',15''-dimethyl-17''-[(trimethylsilyl)oxy]dispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-5''-one
• IUPAC传统名: (1''S,2''R,3'R,10''S,11''S,15''S,17''S)-2'',15''-dimethyl-17''-[(trimethylsilyl)oxy]dispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-5''-one

登记号

• PubChem SID: 164266839
• PubChem CID: 16403564

理论计算性质

• Acid pKa: 19.034449
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.4999
• LogD (pH = 7.4): 5.4999
• Log P: 5.4999
• 摩尔折射率: 120.4457 cm^3
• 极化性: 50.505093 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds