4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl acetate

• ChemBase编号: 186379
• 分子式: C31H46O6
• 平均质量: 514.69334
• 单一同位素质量: 514.32943919
• SMILES: [C@]12(C3C(OC(=C3C)CCC(COC(=O)C)C)CC1C1C([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2=O)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)CC1[C@]2(C)C(=O)CC2C1CC[C@@H]1[C@]2(C)CCC(C1)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C31H46O6/c1-17(16-35-19(3)32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(36-20(4)33)11-12-30(21,5)24(23)15-28(34)31(25,29)6/h17,21-25,27,29H,7-16H2,1-6H3/t17?,21-,22?,23?,24?,25?,27?,29?,30-,31+/m0/s1
• InChIKey: DALDARSBWLFEJZ-ZLVRARPHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]-2-methylbutyl acetate
• IUPAC传统名: 4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]-2-methylbutyl acetate

登记号

• PubChem SID: 164242289
• PubChem CID: 16396566

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.465017
• LogD (pH = 7.4): 4.465017
• Log P: 4.465017
• 摩尔折射率: 141.5931 cm^3
• 极化性: 56.24372 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds