(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylheptane-2,3-diol

• ChemBase编号: 305362
• 分子式: C30H52O3
• 平均质量: 460.73208
• 单一同位素质量: 460.39164552
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C3)(C)C)O
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O
• InChI: InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1
• InChIKey: BKRIPHYESIGPJC-LEDYUWLESA-N

名称和登记号

名称

• IUPAC标准名: (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]-2-methylheptane-2,3-diol
• IUPAC传统名: (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]-2-methylheptane-2,3-diol
• 别名: Cycloartane-3,24,25-triol

登记号

• CAS号: 57586-98-8

理论计算性质

• Acid pKa: 13.849643
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.407223
• LogD (pH = 7.4): 5.407223
• Log P: 5.4072237
• 摩尔折射率: 134.3808 cm^3
• 极化性: 54.202724 Å^3
• 极化表面积: 60.69 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