(2E,6R)-4-hydroxy-2-methyl-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: 305858
• 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](CC(/C=C(/C(=O)O)\C)O)C)C)C)C3)(C)C
• Canonical SMILES: OC(/C=C(/C(=O)O)\C)C[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
• InChI: InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1
• InChIKey: WQMAGDSBYCIARL-VXEOXPBSSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6R)-4-hydroxy-2-methyl-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)-4-hydroxy-2-methyl-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: 23-Hydroxymangiferonic acid

登记号

• CAS号: 232266-08-9

理论计算性质

• Acid pKa: 4.626817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.145267
• LogD (pH = 7.4): 3.3682961
• Log P: 6.0720716
• 摩尔折射率: 134.4436 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: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder