(2'R,14'S,15'S)-14'-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-ol

• ChemBase编号: 195055
• 分子式: C29H37Cl2NO4
• 平均质量: 534.51438
• 单一同位素质量: 533.20996403
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@]1(C/N=C/c1c(c(cc(c1)Cl)Cl)O)O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: Clc1cc(/C=N/C[C@]2(O)CCC3[C@]2(C)CCC2C3CC=C3[C@]2(C)CCC2(C3)OCCO2)c(c(c1)Cl)O
• InChI: InChI=1S/C29H37Cl2NO4/c1-26-9-10-29(35-11-12-36-29)15-19(26)3-4-21-22(26)5-7-27(2)23(21)6-8-28(27,34)17-32-16-18-13-20(30)14-24(31)25(18)33/h3,13-14,16,21-23,33-34H,4-12,15,17H2,1-2H3/b32-16+/t21?,22?,23?,26-,27-,28+/m0/s1
• InChIKey: IMNYBTVHQUPUHM-FCLYPYDKSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,14'S,15'S)-14'-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-ol
• IUPAC传统名: (2'R,14'S,15'S)-14'-{[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]methyl}-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-ol

登记号

• PubChem SID: 164250965
• PubChem CID: 16398486

理论计算性质

• Acid pKa: 6.887235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.709377
• LogD (pH = 7.4): 5.2114673
• Log P: 5.7445407
• 摩尔折射率: 143.8096 cm^3
• 极化性: 55.906006 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds