(1S,2S,5S,6S,8R,9S,10R,14S,17S,19R,21S)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-ene-8,17,21-triol

• ChemBase编号: 305601
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC[C@]3([C@]([C@@H]1[C@H](C2)O)(CC[C@@]1([C@@H]3[C@@H](C[C@H]1C(C)C)O)C)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1([C@@H]4[C@H](O)C[C@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29-,30+/m0/s1
• InChIKey: PZBGHZIQCYOWLL-YMHFVTRVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,6S,8R,9S,10R,14S,17S,19R,21S)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-ene-8,17,21-triol
• IUPAC传统名: (1S,2S,5S,6S,8R,9S,10R,14S,17S,19R,21S)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-ene-8,17,21-triol
• 别名: Rubianol h; Rubiarbonol B

登记号

• CAS号: 130288-60-7

理论计算性质

• Acid pKa: 19.553736
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.772583
• LogD (pH = 7.4): 4.772583
• Log P: 4.772583
• 摩尔折射率: 135.1658 cm^3
• 极化性: 53.963737 Å^3
• 极化表面积: 60.69 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