(2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),9-dien-5-ol

• ChemBase编号: 304640
• 分子式: C30H48O2
• 平均质量: 440.70092
• 单一同位素质量: 440.36543078
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC[C@]3([C@](C1=CC2)(CC[C@@H]3[C@H](C)CC/C=C(/CO)\C)C)C)C)(C)C)O
• Canonical SMILES: OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C
• InChI: InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
• InChIKey: AOXXVRDKZLRGTJ-AZIDVCJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-ol
• IUPAC传统名: (2S,5S,7R,11R,14R,15R)-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),9-dien-5-ol
• 别名: Ganodermadiol; Ganoderol B

登记号

• CAS号: 104700-96-1

理论计算性质

• Acid pKa: 16.644024
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0639796
• LogD (pH = 7.4): 6.0639796
• Log P: 6.0639796
• 摩尔折射率: 137.436 cm^3
• 极化性: 53.62922 Å^3
• 极化表面积: 40.46 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