(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-6-hydroxy-5-(propan-2-yl)hept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol

• ChemBase编号: 304802
• 分子式: C29H48O3
• 平均质量: 444.68962
• 单一同位素质量: 444.3603454
• SMILES: C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)/C=C/[C@H](C(C)C)C(C)O)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(O)C)C(C)C)C)C)O)C1)C
• InChI: InChI=1S/C29H48O3/c1-17(2)22(19(4)30)8-7-18(3)23-9-10-24-27-25(12-14-29(23,24)6)28(5)13-11-21(31)15-20(28)16-26(27)32/h7-8,16-19,21-27,30-32H,9-15H2,1-6H3/b8-7+/t18-,19?,21+,22-,23-,24+,25+,26-,27+,28+,29-/m1/s1
• InChIKey: LWUMLNVPYOYSSQ-MELIVGBBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-6-hydroxy-5-(propan-2-yl)hept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-diol
• IUPAC传统名: (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-6-hydroxy-5-isopropylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9-diol
• 别名: BBP01090

理论计算性质

• Acid pKa: 18.204233
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.942979
• LogD (pH = 7.4): 4.9429793
• Log P: 4.9429793
• 摩尔折射率: 133.9907 cm^3
• 极化性: 52.614464 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: true

分子性质

理化性质

• 外观: Powder