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

• ChemBase编号: 304832
• 分子式: C30H52O4
• 平均质量: 476.73148
• 单一同位素质量: 476.38656014
• 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](CC1)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)CC[C@H](C1(C)C)O)C)C
• InChI: InChI=1S/C30H52O4/c1-25(2)19-10-16-30(34)17-26(3)13-9-21-28(5,15-12-24(33)29(21,6)18-31)20(26)7-8-22(30)27(19,4)14-11-23(25)32/h19-24,31-34H,7-18H2,1-6H3/t19-,20-,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1
• InChIKey: JBPVCGLNPLQLBR-RTPKIPPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,6R,7S,8R,11R,12S,15R,16S,19R,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-1,8,19-triol
• IUPAC传统名: (1S,3S,6R,7S,8R,11R,12S,15R,16S,19R,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-1,8,19-triol
• 别名: BBP01137

理论计算性质

• Acid pKa: 14.485962
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.204405
• LogD (pH = 7.4): 4.2044063
• Log P: 4.2044063
• 摩尔折射率: 136.0785 cm^3
• 极化性: 54.814877 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