3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyltetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase编号: 304548
• 分子式: C30H50O5
• 平均质量: 490.715
• 单一同位素质量: 490.3658247
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C2)C(=C)CO)CCC(=O)O
• Canonical SMILES: OCC(=C)[C@@H]1CC[C@@H]2[C@]3([C@]1(CCC(=O)O)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC[C@H](C(O)(C)C)O)C)C
• InChI: InChI=1S/C30H50O5/c1-19(7-10-24(32)26(3,4)35)21-11-13-28(6)23-9-8-22(20(2)17-31)29(14-12-25(33)34)18-30(23,29)16-15-27(21,28)5/h19,21-24,31-32,35H,2,7-18H2,1,3-6H3,(H,33,34)/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
• InChIKey: NFSDEMPRAKPPFK-HIGWZERASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC传统名: 3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• 别名: Secaubrytriol

登记号

• CAS号: 925932-10-1

理论计算性质

• Acid pKa: 4.7565794
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.4828312
• LogD (pH = 7.4): 1.7062961
• Log P: 4.297623
• 摩尔折射率: 138.011 cm^3
• 极化性: 55.19463 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder