(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-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetate

• ChemBase编号: 186609
• 分子式: C43H60O5
• 平均质量: 656.9335
• 单一同位素质量: 656.44407502
• SMILES: c12c3c(oc(=O)c1CCCC2)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)cc2c1c1CCCCc1c(=O)o2)C)C
• InChI: InChI=1S/C43H60O5/c1-26(2)10-9-11-28(4)34-16-17-35-33-15-14-29-24-30(18-20-42(29,5)36(33)19-21-43(34,35)6)47-39(44)25-46-37-22-27(3)23-38-40(37)31-12-7-8-13-32(31)41(45)48-38/h14,22-23,26,28,30,33-36H,7-13,15-21,24-25H2,1-6H3/t28-,30+,33+,34-,35+,36+,42+,43-/m1/s1
• InChIKey: YCPXMBZNXACYKW-LSLZGGBJSA-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-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-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-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetate

登记号

• PubChem SID: 164242519
• PubChem CID: 16396618

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.51481
• LogD (pH = 7.4): 10.51481
• Log P: 10.51481
• 摩尔折射率: 192.3008 cm^3
• 极化性: 75.80242 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