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

• ChemBase编号: 187309
• 分子式: C41H55ClO5
• 平均质量: 663.3254
• 单一同位素质量: 662.37380254
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5c(c6c(c(=O)o5)CCC6)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)c3c(c2cc1Cl)CCC3)C)C
• InChI: InChI=1S/C41H55ClO5/c1-24(2)8-6-9-25(3)32-14-15-33-30-13-12-26-20-27(16-18-40(26,4)34(30)17-19-41(32,33)5)46-38(43)23-45-37-22-36-31(21-35(37)42)28-10-7-11-29(28)39(44)47-36/h12,21-22,24-25,27,30,32-34H,6-11,13-20,23H2,1-5H3/t25-,27+,30+,32-,33+,34+,40+,41-/m1/s1
• InChIKey: RZYNMTLVYNLKHU-XNUYXEDQSA-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-({8-chloro-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-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164243219
• PubChem CID: 16396791

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.160864
• LogD (pH = 7.4): 10.160864
• Log P: 10.160864
• 摩尔折射率: 187.4634 cm^3
• 极化性: 74.06435 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