methyl (1'S,2'S,10'S,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'-ene-2'-carboxylate

• ChemBase编号: 173395
• 分子式: C24H34O6
• 平均质量: 418.52316
• 单一同位素质量: 418.23553881
• SMILES: C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)(C1(CC3)OCCO1)C)C(=O)OC)OCCO2
• Canonical SMILES: COC(=O)[C@]12CCC3(C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C)OCCO3
• InChI: InChI=1S/C24H34O6/c1-21-7-5-19-17(18(21)6-8-24(21)29-13-14-30-24)4-3-16-15-22(27-11-12-28-22)9-10-23(16,19)20(25)26-2/h15,17-19H,3-14H2,1-2H3/t17-,18-,19-,21-,23+/m0/s1
• InChIKey: QIYTVWUCWBXBKS-PEQWJCPASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'S,2'S,10'S,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'-ene-2'-carboxylate
• IUPAC传统名: methyl (1'S,2'S,10'S,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'-ene-2'-carboxylate
• 别名: Methyl 3,3,17,17-Bis(ethylenedioxy)androst-5-en-19-oate

登记号

• PubChem SID: 164229305
• PubChem CID: 29983438

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6843567
• LogD (pH = 7.4): 3.6843567
• Log P: 3.6843567
• 摩尔折射率: 110.0357 cm^3
• 极化性: 43.894512 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: true

分子性质

理化性质

• 溶解度: Dichloromethane; Tetrahydrofuran
• 外观: Brown Semi-Solid