(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-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 186636
• 分子式: C41H58O5
• 平均质量: 630.89622
• 单一同位素质量: 630.42842496
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)cc(c5cc3)CCC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C41H58O5/c1-7-9-28-22-38(42)46-37-24-30(13-15-32(28)37)44-25-39(43)45-31-18-20-40(5)29(23-31)12-14-33-35-17-16-34(27(4)11-8-10-26(2)3)41(35,6)21-19-36(33)40/h12-13,15,22,24,26-27,31,33-36H,7-11,14,16-21,23,25H2,1-6H3/t27-,31+,33+,34-,35+,36+,40+,41-/m1/s1
• InChIKey: DVBBPGGZRNLMPF-SGGBMXSOSA-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-[(2-oxo-4-propyl-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-[(2-oxo-4-propylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164242546
• PubChem CID: 16396625

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.069564
• LogD (pH = 7.4): 10.069564
• Log P: 10.069564
• 摩尔折射率: 184.7047 cm^3
• 极化性: 72.923645 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