methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate

• ChemBase编号: 191419
• 分子式: C25H37BrO4
• 平均质量: 481.46288
• 单一同位素质量: 480.18752166
• SMILES: [C@]123C(=O)[C@@H]([C@]4([C@H]([C@@H]1CC[C@H]1[C@@]2(CC[C@H](O3)C1)C)CCC4[C@@H](CCC(=O)OC)C)C)Br
• Canonical SMILES: COC(=O)CC[C@H](C1CC[C@@H]2[C@]1(C)[C@@H](Br)C(=O)[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@H](O1)C2)C
• InChI: InChI=1S/C25H37BrO4/c1-14(5-10-20(27)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(28)21(26)24(17,18)3/h14-19,21H,5-13H2,1-4H3/t14-,15?,16-,17?,18+,19+,21+,23+,24-,25+/m1/s1
• InChIKey: XDHSPKUJYNEBHS-RDYUIWCASA-N

名称和登记号

名称

• IUPAC标准名: methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]pentanoate
• IUPAC传统名: methyl (4R)-4-[(1R,3R,4R,8S,9S,12R,14R,17S)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.0^1,^9.0^4,^8.0^1^2,^1^7]octadecan-5-yl]pentanoate

登记号

• PubChem SID: 164247329
• PubChem CID: 16397657

理论计算性质

• Acid pKa: 17.259966
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.561875
• LogD (pH = 7.4): 5.561875
• Log P: 5.561875
• 摩尔折射率: 118.3033 cm^3
• 极化性: 47.34312 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 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