(4'S,6'S,8'S)-2',8',16'-trimethyl-5'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane]

• ChemBase编号: 83668
• 分子式: C22H34O3
• 平均质量: 346.50356
• 单一同位素质量: 346.25079495
• SMILES: O1[C@@H]2[C@@H]1C[C@]1(C(C3C(C4CCC5(C4(CC3)C)OCCO5)CC1)(C2)C)C
• Canonical SMILES: CC12C[C@@H]3O[C@H]3C[C@]2(C)CCC2C1CCC1(C2CCC21OCCO2)C
• InChI: InChI=1S/C22H34O3/c1-19-7-4-14-15-6-9-22(23-10-11-24-22)20(15,2)8-5-16(14)21(19,3)13-18-17(12-19)25-18/h14-18H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19-,20?,21?/m0/s1
• InChIKey: RCRKFBWQIMSUOE-SFRABGDTSA-N

名称和登记号

名称

• IUPAC标准名: (4'S,6'S,8'S)-2',8',16'-trimethyl-5'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane]
• IUPAC传统名: (4'S,6'S,8'S)-2',8',16'-trimethyl-5'-oxaspiro[1,3-dioxolane-2,15'-pentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane]
• 别名: 2,3-Epoxy-17,17-ethylenedeoxyandrostane

登记号

• MDL号: MFCD00831357
• PubChem SID: 162070785
• PubChem CID: 71299474

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2869463
• LogD (pH = 7.4): 4.2869463
• Log P: 4.2869463
• 摩尔折射率: 96.0688 cm^3
• 极化性: 38.951668 Å^3
• 极化表面积: 30.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true