(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,19-diol

• ChemBase编号: 304782
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C
• InChI: InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
• InChIKey: VYUNCIDAMBNEFU-HGUPHKDTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• IUPAC传统名: (1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-ene-8,19-diol
• 别名: 14-Serratene-3,21,24-triol; Lycoclavanol

登记号

• CAS号: 13956-51-9

理论计算性质

• Acid pKa: 14.485962
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.03608
• LogD (pH = 7.4): 5.03608
• Log P: 5.0360804
• 摩尔折射率: 135.3234 cm^3
• 极化性: 53.963737 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Cryst.

产品相关信息

• 纯度: 98.5