(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase编号: 304755
• 分子式: C30H50O2
• 平均质量: 442.7168
• 单一同位素质量: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)O)C)C)C3)(C)C)O
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C
• InChI: InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
• InChIKey: JSPGKOBNHWTKNT-CPGXJQKCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC传统名: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• 别名: Cycloart-23-ene-3β,25-diol

登记号

• CAS号: 14599-48-5

理论计算性质

• Acid pKa: 17.781317
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.276113
• LogD (pH = 7.4): 6.276113
• Log P: 6.276113
• 摩尔折射率: 133.9819 cm^3
• 极化性: 53.36447 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.0