(2'R,14'S,15'S)-14'-{[(E)-[(5-bromo-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: 195171
• 分子式: C29H38BrNO4
• 平均质量: 544.52032
• 单一同位素质量: 543.1984207
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@]1(C/N=C/c1c(ccc(c1)Br)O)O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: Brc1ccc(c(c1)/C=N/C[C@]1(O)CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1)O
• InChI: InChI=1S/C29H38BrNO4/c1-26-11-12-29(34-13-14-35-29)16-20(26)3-5-22-23(26)7-9-27(2)24(22)8-10-28(27,33)18-31-17-19-15-21(30)4-6-25(19)32/h3-4,6,15,17,22-24,32-33H,5,7-14,16,18H2,1-2H3/b31-17+/t22?,23?,24?,26-,27-,28+/m0/s1
• InChIKey: IAIZGBXRIOZYIU-ZKUNGMQQSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,14'S,15'S)-14'-{[(E)-[(5-bromo-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)-[(5-bromo-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: 164251081
• PubChem CID: 16398516

理论计算性质

• 极化性: 54.850895 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
• Acid pKa: 8.457933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.1779366
• LogD (pH = 7.4): 5.3647285
• Log P: 5.4053354
• 摩尔折射率: 141.8228 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds