(1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,18,19-tetrol

• ChemBase编号: 304878
• 分子式: C30H52O5
• 平均质量: 492.73088
• 单一同位素质量: 492.38147476
• SMILES: C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)C[C@@]2([C@H](CC1)[C@@]1([C@@H](CC2)C([C@@H]([C@@H](C1)O)O)(C)C)C)O)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]2[C@](C1)(O)CC[C@@H]1[C@]2(C)C[C@@H](O)[C@H](C1(C)C)O)C)C
• InChI: InChI=1S/C30H52O5/c1-25(2)19-10-14-30(35)16-26(3)12-9-21-27(4,13-11-23(33)29(21,6)17-31)20(26)7-8-22(30)28(19,5)15-18(32)24(25)34/h18-24,31-35H,7-17H2,1-6H3/t18-,19+,20+,21-,22-,23-,24-,26+,27-,28+,29-,30+/m1/s1
• InChIKey: HYHDROJLFPLSHE-WMOLWJFJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosane-1,8,18,19-tetrol
• IUPAC传统名: (1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosane-1,8,18,19-tetrol
• 别名: 3-Epiwightianol A; BBP01203

理论计算性质

• Acid pKa: 13.570964
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 3.1295013
• LogD (pH = 7.4): 3.1295023
• Log P: 3.1295025
• 摩尔折射率: 137.44 cm^3
• 极化性: 55.436977 Å^3
• 极化表面积: 101.15 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