(1R,2R,7R,11S,14S,15S)-14-[(2R,3R,5Z)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase编号: 305010
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)[C@@H](C/C=C(/C)\CO)O)C)C)C)(C)C
• Canonical SMILES: OC/C(=C\C[C@H]([C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)/C
• InChI: InChI=1S/C30H48O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8-9,20-22,24-25,31-32H,10-18H2,1-7H3/b19-8-/t20-,21+,22+,24-,25+,28-,29+,30-/m1/s1
• InChIKey: HUNNHBLFXKKSIO-FITUZOINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7R,11S,14S,15S)-14-[(2R,3R,5Z)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC传统名: (1R,2R,7R,11S,14S,15S)-14-[(2R,3R,5Z)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• 别名: 22,27-Dihydroxy-7,24-tirucalladien-3-one; BBP01379

理论计算性质

• Acid pKa: 16.643734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.724322
• LogD (pH = 7.4): 5.7243223
• Log P: 5.7243223
• 摩尔折射率: 137.3562 cm^3
• 极化性: 53.909924 Å^3
• 极化表面积: 57.53 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