(5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

• ChemBase编号: 193657
• 分子式: C24H32O5
• 平均质量: 400.50788
• 单一同位素质量: 400.22497412
• SMILES: C123[C@H]4[C@H](C(=O)OC4=O)C(C(=C2)C(C)C)CC1[C@@]1(C([C@](C(=O)O)(CCC1)C)CC3)C
• Canonical SMILES: O=C1OC(=O)[C@H]2[C@@H]1C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C24H32O5/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(27)28)16(24)10-13(14)17-18(24)20(26)29-19(17)25/h11-13,15-18H,5-10H2,1-4H3,(H,27,28)/t13?,15?,16?,17-,18+,22+,23-,24?/m1/s1
• InChIKey: FEPCMSPFPMPWJK-BVFYNRMDSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-oxapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid
• IUPAC传统名: (5R,9R,13R,17R)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-oxapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid

登记号

• PubChem SID: 164249567
• PubChem CID: 16398157

理论计算性质

• Acid pKa: 4.159998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7045314
• LogD (pH = 7.4): 1.0008743
• Log P: 4.061146
• 摩尔折射率: 106.8601 cm^3
• 极化性: 42.421684 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds