(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 184131
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@H]1O)C)CO
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2O)C
• InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1
• InChIKey: YLTCTXBDDHSLCS-HRCCTRRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164240041
• PubChem CID: 16395893

理论计算性质

• Acid pKa: 18.7384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.084652
• LogD (pH = 7.4): 2.0846522
• Log P: 2.0846522
• 摩尔折射率: 86.2045 cm^3
• 极化性: 33.878315 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds