(2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid

• ChemBase编号: 305851
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: C1C(=O)C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC/C=C(/C(=O)O)\CO)C)C)C3)(C)C
• Canonical SMILES: OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)/C(=O)O
• InChI: InChI=1S/C30H46O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
• InChIKey: VEPCBVRKVVOSDM-KCHVJCDVSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]hept-2-enoic acid
• IUPAC传统名: (2E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]hept-2-enoic acid
• 别名: 27-Hydroxymangiferonic acid

登记号

• CAS号: 5132-66-1

理论计算性质

• Acid pKa: 4.5504613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0274835
• LogD (pH = 7.4): 3.2543724
• Log P: 6.0221114
• 摩尔折射率: 134.7028 cm^3
• 极化性: 53.29785 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder