(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-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase编号: 187378
• 分子式: C41H56O5
• 平均质量: 628.88034
• 单一同位素质量: 628.41277489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)c6c(c5cc3)CCC6)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)COc1ccc2c(c1)oc(=O)c1c2CCC1)C)C
• InChI: InChI=1S/C41H56O5/c1-25(2)8-6-9-26(3)34-16-17-35-33-14-12-27-22-29(18-20-40(27,4)36(33)19-21-41(34,35)5)45-38(42)24-44-28-13-15-31-30-10-7-11-32(30)39(43)46-37(31)23-28/h12-13,15,23,25-26,29,33-36H,6-11,14,16-22,24H2,1-5H3/t26-,29+,33+,34-,35+,36+,40+,41-/m1/s1
• InChIKey: CGVJWBXSEAMLGF-FWMQCYCKSA-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-({4-oxo-1H,2H,3H,4H-cyclopenta[c]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-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164243288
• PubChem CID: 16396810

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.55682
• LogD (pH = 7.4): 9.55682
• Log P: 9.55682
• 摩尔折射率: 182.6586 cm^3
• 极化性: 72.19105 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 10
• 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