(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-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetate

• ChemBase编号: 186653
• 分子式: C42H58O5
• 平均质量: 642.90692
• 单一同位素质量: 642.42842496
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=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
• 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)COc1cc(C)cc2c1c1CCCc1c(=O)o2)C)C
• InChI: InChI=1S/C42H58O5/c1-25(2)9-7-10-27(4)33-15-16-34-32-14-13-28-23-29(17-19-41(28,5)35(32)18-20-42(33,34)6)46-38(43)24-45-36-21-26(3)22-37-39(36)30-11-8-12-31(30)40(44)47-37/h13,21-22,25,27,29,32-35H,7-12,14-20,23-24H2,1-6H3/t27-,29+,32+,33-,34+,35+,41+,42-/m1/s1
• InChIKey: UEGYLFVQICUMJZ-VUZPOBKHSA-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-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-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-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetate

登记号

• PubChem SID: 164242563
• PubChem CID: 16396630

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.070241
• LogD (pH = 7.4): 10.070241
• Log P: 10.070241
• 摩尔折射率: 187.6998 cm^3
• 极化性: 73.95876 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