3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid

• ChemBase编号: 304589
• 分子式: C30H42O5
• 平均质量: 482.65148
• 单一同位素质量: 482.30322444
• SMILES: [C@]12([C@H]3[C@@H](C[C@@H]4[C@]1(CC[C@]1([C@]4(CC[C@@H]1[C@H](C)CC/C=C(/C=O)\C)C)C)C2)OC(=O)C3=C)CCC(=O)O
• Canonical SMILES: O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C[C@@H]2[C@H]([C@]3(C1)CCC(=O)O)C(=C)C(=O)O2)C)C)/C
• InChI: InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
• InChIKey: YLQIANWVVVMWMO-VDPDGNGOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^1,^3.0^4,^8.0^1^1,^1^5]heptadecan-3-yl]propanoic acid
• IUPAC传统名: 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^1,^3.0^4,^8.0^1^1,^1^5]heptadecan-3-yl]propanoic acid
• 别名: Coronalolide

登记号

• CAS号: 268214-51-3

理论计算性质

• Acid pKa: 4.492442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.485677
• LogD (pH = 7.4): 2.717559
• Log P: 5.532642
• 摩尔折射率: 134.498 cm^3
• 极化性: 53.206306 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder