(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 187055
• 分子式: C47H62O5
• 平均质量: 706.99218
• 单一同位素质量: 706.45972508
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC[C@@H]3[C@]2(CC1)C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)C
• InChI: InChI=1S/C47H62O5/c1-29(2)12-11-13-30(3)39-19-20-40-37-17-16-34-27-35(22-24-46(34,6)41(37)23-25-47(39,40)7)51-43(48)28-50-42-21-18-36-31(4)38(26-33-14-9-8-10-15-33)45(49)52-44(36)32(42)5/h8-10,14-16,18,21,29-30,35,37,39-41H,11-13,17,19-20,22-28H2,1-7H3/t30-,35+,37+,39-,40+,41+,46+,47-/m1/s1
• InChIKey: QGSMLEVCLDBXAJ-SLTSHJAVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164242965
• PubChem CID: 16396726

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 11.667771
• LogD (pH = 7.4): 11.667771
• Log P: 11.667771
• 摩尔折射率: 209.597 cm^3
• 极化性: 82.460526 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 12
• 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