(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 305586
• 分子式: C28H38O5
• 平均质量: 454.59832
• 单一同位素质量: 454.27192432
• SMILES: C1=CCC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1=O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H]([C@@H]1OC(=O)C(=C(C1)C)CO)C)C)O
• Canonical SMILES: OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)C(=O)C=CC2)C
• InChI: InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19+,20-,21-,22+,23+,25-,27+,28-/m0/s1
• InChIKey: UKCDPEQADUKCDH-NQNHUYFBSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: (6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
• 别名: Desglucodaturataturin A; 7,27-Dihydroxy-1-oxowitha-2,5,24-trienolide; Daturataturin A aglycone

登记号

• CAS号: 904665-71-0

理论计算性质

• Acid pKa: 14.874075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0150332
• LogD (pH = 7.4): 4.0150332
• Log P: 4.0150332
• 摩尔折射率: 128.8962 cm^3
• 极化性: 50.00959 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder