(14R,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase编号: 183266
• 分子式: C24H28O4
• 平均质量: 380.47672
• 单一同位素质量: 380.19875938
• SMILES: [C@]12([C@@](C#C)(OC(=O)C)CCC1C1C(c3c(cc(OC(=O)C)cc3)CC1)CC2)C
• Canonical SMILES: C#C[C@@]1(CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H28O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,7,9,14,20-22H,6,8,10-13H2,2-4H3/t20?,21?,22?,23-,24-/m0/s1
• InChIKey: UQWZWQYTKPEDAK-JKWWZATHSA-N

名称和登记号

名称

• IUPAC标准名: (14R,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC传统名: (14R,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

登记号

• PubChem SID: 164239176
• PubChem CID: 16395654

理论计算性质

• LogD (pH = 5.5): 4.249305
• LogD (pH = 7.4): 4.249305
• Log P: 4.249305
• 摩尔折射率: 105.6775 cm^3
• 极化性: 41.544857 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds