(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-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate

• ChemBase编号: 187544
• 分子式: C43H56O5
• 平均质量: 652.90174
• 单一同位素质量: 652.41277489
• 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)cccc3
• 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)c1c2cccc1)C)C
• InChI: InChI=1S/C43H56O5/c1-26(2)10-9-11-27(3)35-17-18-36-34-15-14-29-24-30(20-22-42(29,5)37(34)21-23-43(35,36)6)47-39(44)25-46-38-19-16-32-31-12-7-8-13-33(31)41(45)48-40(32)28(38)4/h7-8,12-14,16,19,26-27,30,34-37H,9-11,15,17-18,20-25H2,1-6H3/t27-,30+,34+,35-,36+,37+,42+,43-/m1/s1
• InChIKey: VDLDQAOJUODQEB-FVQSQUBJSA-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-methyl-6-oxo-6H-benzo[c]chromen-3-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-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetate

登记号

• PubChem SID: 164243454
• PubChem CID: 16396847

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.536421
• LogD (pH = 7.4): 10.536421
• Log P: 10.536421
• 摩尔折射率: 191.6524 cm^3
• 极化性: 76.601006 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