(1'S,2'S,10'R,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-6'-en-2'-yl(2H2)methanol

• ChemBase编号: 162295
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)(C1(CC3)OCCO1)C)CO)OCCO2
• Canonical SMILES: OC[C@]12CCC3(C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C)OCCO3
• InChI: InChI=1S/C23H34O5/c1-20-6-4-19-17(18(20)5-7-23(20)27-12-13-28-23)3-2-16-14-22(25-10-11-26-22)9-8-21(16,19)15-24/h14,17-19,24H,2-13,15H2,1H3/t17-,18-,19-,20-,21+/m0/s1
• InChIKey: LXHQFBRSZPTLRE-UQVNRYHBSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,10'R,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,3]dioxolan]-6'-en-2'-yl(^2H₂)methanol
• IUPAC传统名: (1'S,2'S,10'R,11'S,15'S)-15'-methyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,3]dioxolan]-6'-en-2'-yl(^2H₂)methanol
• 别名: Cyclic Bis(ethylene -acetal) 19-Hydroxyandrost-4-ene-3,17-dione-19-d2; 3,3,17,17-Bis(ethylenedioxy)-19-hydroxyandrost-4-ene-19-d2

登记号

• PubChem SID: 162256430
• PubChem CID: 71314072

理论计算性质

• Acid pKa: 19.12619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0659988
• LogD (pH = 7.4): 3.0659988
• Log P: 3.0659988
• 摩尔折射率: 105.3241 cm^3
• 极化性: 41.885235 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane
• 外观: Pale-Yellow Solid