(1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl acetate

• ChemBase编号: 203982
• 分子式: C29H44O5
• 平均质量: 472.65666
• 单一同位素质量: 472.31887451
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)C)CC4)CC3)C)CC2=O)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC[C@@H]3[C@](C1CC2=O)(C)CC[C@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20-,21-,22?,23?,24+,26+,27+,28-,29-/m1/s1
• InChIKey: CVKZWRTYHCDWTE-OJDSDRLISA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate
• IUPAC传统名: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate

登记号

• PubChem SID: 164259892
• PubChem CID: 16401030

理论计算性质

• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.106727
• LogD (pH = 7.4): 5.106727
• Log P: 5.106727
• 摩尔折射率: 129.2606 cm^3
• 极化性: 51.996895 Å^3

分子性质

产品相关信息

• 分类: Genuine Natural Compounds