(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-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 186475
• 分子式: C44H55ClO5
• 平均质量: 699.3575
• 单一同位素质量: 698.37380254
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5c(c(cc(=O)o5)c5ccccc5)cc3Cl)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• 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)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C)C
• InChI: InChI=1S/C44H55ClO5/c1-27(2)10-9-11-28(3)35-16-17-36-32-15-14-30-22-31(18-20-43(30,4)37(32)19-21-44(35,36)5)49-42(47)26-48-40-25-39-34(23-38(40)45)33(24-41(46)50-39)29-12-7-6-8-13-29/h6-8,12-14,23-25,27-28,31-32,35-37H,9-11,15-22,26H2,1-5H3/t28-,31+,32+,35-,36+,37+,43+,44-/m1/s1
• InChIKey: HZOFJAVOORGTFE-SQAZNZTQSA-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-[(6-chloro-2-oxo-4-phenyl-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-[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164242385
• PubChem CID: 16396592

理论计算性质

• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.918275
• LogD (pH = 7.4): 10.918275
• Log P: 10.918275
• 摩尔折射率: 209.5782 cm^3
• 极化性: 78.858574 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds