(1S,6R,8S,9R,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-8,9,19-triol

• ChemBase编号: 304843
• 分子式: C30H50O4
• 平均质量: 474.7156
• 单一同位素质量: 474.37091008
• 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)(C[C@H]([C@H](C3(C)C)O)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)C[C@@H](O)[C@H](C3(C)C)O)C1)C)C
• InChI: InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
• InChIKey: MRQRSMCZZRLXJG-AGTZBQNOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,8S,9R,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-8,9,19-triol
• IUPAC传统名: (1S,6R,8S,9R,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-8,9,19-triol
• 别名: 14-Serratene-3,20,21,24-tetrol. Lycoclavinol; Lyclaninol

登记号

• CAS号: 53755-76-3

理论计算性质

• Acid pKa: 13.570504
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.9611766
• LogD (pH = 7.4): 3.9611762
• Log P: 3.9611766
• 摩尔折射率: 136.6849 cm^3
• 极化性: 54.57412 Å^3
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder