N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]acetamide

• ChemBase编号: 183222
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC(=O)C1NC(=O)C)C
• Canonical SMILES: CC(=O)NC1C(=O)CC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H29NO3/c1-12(23)22-19-18(25)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-17,19H,4-9,11H2,1-3H3,(H,22,23)/t15?,16?,17?,19?,20-,21-/m0/s1
• InChIKey: IGQWGSCTFRUHTN-YYWWAWSYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]acetamide
• IUPAC传统名: N-[(2R,15S)-2,15-dimethyl-5,13-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]acetamide

登记号

• PubChem SID: 164239132
• PubChem CID: 16395644

理论计算性质

• Acid pKa: 13.202582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4138222
• LogD (pH = 7.4): 2.4138224
• Log P: 2.413823
• 摩尔折射率: 95.9952 cm^3
• 极化性: 37.60742 Å^3
• 极化表面积: 63.24 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: Rare Derivatives of Natural Compounds