(1R,3S,4R,8R,10R,14S)-5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 193236
• 分子式: C23H35NO3
• 平均质量: 373.5289
• 单一同位素质量: 373.26169399
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCC1=CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC1=CCCCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H35NO3/c1-15-7-6-11-22(2)13-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24-12-10-16-8-4-3-5-9-16/h8,15,17-20,24H,3-7,9-14H2,1-2H3/t15-,17?,18+,19+,20-,22+,23-/m0/s1
• InChIKey: CBJRUAZKWGJCSM-VRWJMIDKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164249146
• PubChem CID: 16398039

理论计算性质

• LogD (pH = 7.4): 1.2135279
• Log P: 3.7312233
• 摩尔折射率: 105.3 cm^3
• 极化性: 42.18761 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51215506

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds