(5S,10S,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-14-one

• ChemBase编号: 170505
• 分子式: C18H24O2
• 平均质量: 272.38196
• 单一同位素质量: 272.17763001
• SMILES: C1[C@@H](C=C2C(=C3[C@@H](CC2)[C@H]2[C@](CC3)(C(=O)CC2)C)C1)O
• Canonical SMILES: O[C@H]1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12,15-16,19H,2-9H2,1H3/t12-,15+,16-,18-/m0/s1
• InChIKey: QDFACJJKOZIYTJ-AWOKKLPBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,10S,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-14-one
• IUPAC传统名: (5S,10S,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-14-one
• 别名: 3β-Hydroxyestra-4,9-dien-17-one

登记号

• CAS号: 19671-53-5
• PubChem SID: 164226415
• PubChem CID: 29981523

理论计算性质

• Acid pKa: 17.611425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.768328
• LogD (pH = 7.4): 2.7683282
• Log P: 2.7683282
• 摩尔折射率: 80.6132 cm^3
• 极化性: 31.177116 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H941880

An intermediate in the synthesis of cyanoestrenones.