(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

• ChemBase编号: 5342
• 分子式: C17H28O4
• 平均质量: 296.40182
• 单一同位素质量: 296.19875938
• SMILES: C[C@H]1C[C@@H](C)C(=O)C=C[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@H]1O
• Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C(=O)C=C[C@H]1C)C
• InChI: InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
• InChIKey: NZUJVBSYQXETNF-PQWITYJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
• IUPAC传统名: 10-deoxymethynolide
• 别名: (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

登记号

• PubChem SID: 160968771; 99444174
• PubChem CID: 5282031

理论计算性质

JChem

• Acid pKa: 14.453481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6043422
• LogD (pH = 7.4): 3.6043422
• Log P: 3.6043422
• 摩尔折射率: 82.8003 cm^3
• 极化性: 32.53197 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.08
• 溶解度: 2.45e-01 g/l

详细说明

DrugBank - DB07703

Drug information: experimental