(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-bromopropanoate

• ChemBase编号: 224124
• 分子式: C30H49BrO2
• 平均质量: 521.61286
• 单一同位素质量: 520.29159281
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C(Br)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(Br)C)C)C
• InChI: InChI=1S/C30H49BrO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(33-28(32)21(4)31)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3/t20-,21?,23+,24?,25-,26?,27?,29+,30-/m1/s1
• InChIKey: HQCIIKWOMRRRPN-QFDOZQGZSA-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-bromopropanoate
• 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-bromopropanoate

登记号

• PubChem SID: 164280034
• PubChem CID: 51052111

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.845617
• LogD (pH = 7.4): 8.845617
• Log P: 8.845617
• 摩尔折射率: 141.9986 cm^3
• 极化性: 56.15432 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 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