(1R,2R,7S,10R,11S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl acetate

• ChemBase编号: 304391
• 分子式: C28H32O10
• 平均质量: 528.54768
• 单一同位素质量: 528.19954722
• SMILES: [C@]123[C@H]([C@@H](C(=O)[C@@]4([C@@H]1CC[C@@]1([C@@]54[C@@H](C(=O)O[C@H]1c1cocc1)O5)C)C)OC(=O)C)C(O[C@H]2CC(=O)OC3)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H]2C(C)(C)O[C@@H]3[C@]2(COC(=O)C3)[C@@H]2[C@](C1=O)(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1cocc1
• InChI: InChI=1S/C28H32O10/c1-13(29)35-18-19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)21(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,5)20(18)31/h7,9,11,15-16,18-19,21-22H,6,8,10,12H2,1-5H3/t15-,16-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1
• InChIKey: IHOHGVDNDQTZGL-MDOWBRFOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,7S,10R,11S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docosan-11-yl acetate
• IUPAC传统名: (1R,2R,7S,10R,11S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0^2,^7.0^2,^1^0.0^1^4,^1^6.0^1^4,^2^0]docosan-11-yl acetate
• 别名: 6beta-Acetoxy-5-epilimonin; Glaucin B

登记号

• CAS号: 115458-73-6

理论计算性质

• Acid pKa: 14.907014
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0688074
• LogD (pH = 7.4): 2.0688074
• Log P: 2.0688074
• 摩尔折射率: 125.2641 cm^3
• 极化性: 50.98203 Å^3
• 极化表面积: 130.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder