(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

• ChemBase编号: 305067
• 分子式: C30H46O3
• 平均质量: 454.68444
• 单一同位素质量: 454.34469533
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)[C@@H]2C[C@@](C1)(C)C(=O)O2)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23?,26-,27+,28-,29+,30+/m0/s1
• InChIKey: HHQJBWYXBWOFJY-LLNKZDBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0^2,^1^9.0^5,^1^8.0^6,^1^5.0^9,^1^4]tetracos-17-en-22-one
• IUPAC传统名: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0^2,^1^9.0^5,^1^8.0^6,^1^5.0^9,^1^4]tetracos-17-en-22-one
• 别名: Abruslactone A; Regelide; Wilforlide A

登记号

• CAS号: 84104-71-2

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0284934
• LogD (pH = 7.4): 6.0284934
• Log P: 6.0284934
• 摩尔折射率: 131.6478 cm^3
• 极化性: 52.756577 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder