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

• ChemBase编号: 186465
• 分子式: C42H58O5
• 平均质量: 642.90692
• 单一同位素质量: 642.42842496
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O[C@@H]1CC2=CC[C@H]4[C@H]5[C@@]([C@H](CC5)[C@@H](CCCC(C)C)C)(CC[C@@H]4[C@]2(CC1)C)C)CCC3
• 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(c1C)oc(=O)c1c2CCC1)C)C
• InChI: InChI=1S/C42H58O5/c1-25(2)9-7-10-26(3)34-16-17-35-33-14-13-28-23-29(19-21-41(28,5)36(33)20-22-42(34,35)6)46-38(43)24-45-37-18-15-31-30-11-8-12-32(30)40(44)47-39(31)27(37)4/h13,15,18,25-26,29,33-36H,7-12,14,16-17,19-24H2,1-6H3/t26-,29+,33+,34-,35+,36+,41+,42-/m1/s1
• InChIKey: RBHZINJICYVUGE-LNIXDMHVSA-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-methyl-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-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

登记号

• PubChem SID: 164242375
• PubChem CID: 16396590

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: 73.958694 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