(1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase编号: 208502
• 分子式: C24H30O2S
• 平均质量: 382.5588
• 单一同位素质量: 382.1966512
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C/C(=C/c2sccc2)/C1=O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C/C(=C/c3cccs3)/C2=O)C)C1)C
• InChI: InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12-/t17-,19+,20-,21-,23-,24-/m0/s1
• InChIKey: IWWSCPLMANPYFX-VQAWOUTFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC传统名: (1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one

登记号

• PubChem SID: 164264412
• PubChem CID: 11876295

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.329033
• LogD (pH = 7.4): 5.329033
• Log P: 5.329033
• 摩尔折射率: 111.6952 cm^3
• 极化性: 43.17951 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 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