methyl (4R)-4-[(2R,5R,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoate

• ChemBase编号: 200552
• 分子式: C25H40O3
• 平均质量: 388.5833
• 单一同位素质量: 388.29774514
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19+,20-,21?,22?,24+,25-/m1/s1
• InChIKey: IMNIZYXAQQBADI-XGZQDWKYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4R)-4-[(2R,5R,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoate
• IUPAC传统名: methyl (4R)-4-[(2R,5R,10S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoate

登记号

• PubChem SID: 164256462
• PubChem CID: 16399659

理论计算性质

• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.762385
• LogD (pH = 7.4): 4.762385
• Log P: 4.762385
• 摩尔折射率: 113.3004 cm^3
• 极化性: 45.00315 Å^3

分子性质

产品相关信息

• 分类: Genuine Natural Compounds