(2R,5S,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-bromo-3-methylbutanoate

• ChemBase编号: 224201
• 分子式: C32H53BrO2
• 平均质量: 549.66602
• 单一同位素质量: 548.32289294
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C(Br)C(C)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C(C(C)C)Br)C)C
• InChI: InChI=1S/C32H53BrO2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(35-30(34)29(33)21(3)4)15-17-31(23,6)28(25)16-18-32(26,27)7/h11,20-22,24-29H,8-10,12-19H2,1-7H3/t22-,24+,25?,26-,27?,28?,29?,31+,32-/m1/s1
• InChIKey: JWEOPRVXJUYGSP-SMKNOTTCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,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-bromo-3-methylbutanoate
• IUPAC传统名: (2R,5S,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-bromo-3-methylbutanoate

登记号

• PubChem SID: 164280111
• PubChem CID: 51052186

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.733113
• LogD (pH = 7.4): 9.733113
• Log P: 9.733113
• 摩尔折射率: 150.9942 cm^3
• 极化性: 59.832546 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 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