(2S,5S,10R,15S)-5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase编号: 118944
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1(C3CCC1=O)C)C[C@H](CC2)O)CO
• Canonical SMILES: OC[C@]12CC[C@@H](CC1=CC[C@@H]1C2CC[C@]2(C1CCC2=O)C)O
• 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/h2,13-16,20-21H,3-11H2,1H3/t13-,14-,15?,16?,18-,19+/m0/s1
• InChIKey: SGYCSWPEAHDOHE-XAWPGXAWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,10R,15S)-5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC传统名: (2S,5S,10R,15S)-5-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• 别名: (3S,8R,10S,13S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

登记号

• PubChem SID: 162107209
• PubChem CID: 16394478

理论计算性质

• Acid pKa: 18.204174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0809338
• LogD (pH = 7.4): 2.0809338
• Log P: 2.0809338
• 摩尔折射率: 86.4336 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