(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione

• ChemBase编号: 305138
• 分子式: C30H42O4
• 平均质量: 466.65208
• 单一同位素质量: 466.30830982
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@@]2([C@@](CC1)([C@H]1[C@H](C2)OC(=O)[C@@H]1CCC=C(C)C)C)C)C)(C)C
• Canonical SMILES: CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C
• InChI: InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1
• InChIKey: TZPDGDWBWUZEAM-LPYLZKPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-1(20)-ene-6,16,19-trione
• IUPAC传统名: (2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-1(20)-ene-6,16,19-trione
• 别名: 3,6-Dioxoeupha-7,24-dien-21,16-olide; Sendanolactone

登记号

• CAS号: 64929-59-5

理论计算性质

• Acid pKa: 19.429852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0417843
• LogD (pH = 7.4): 6.0417843
• Log P: 6.0417843
• 摩尔折射率: 134.4246 cm^3
• 极化性: 52.764683 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder