(6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 305357
• 分子式: C30H44O4
• 平均质量: 468.66796
• 单一同位素质量: 468.32395989
• SMILES: C1[C@]2(C([C@H]3[C@](C1)([C@@H]1[C@@](CC3)([C@]3([C@H](CC1)[C@H](CC3)C(=C)[C@H]1OC(=O)C(=CC1)C)C)C)CO2)(C)C)O
• Canonical SMILES: C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@]31CC[C@](OC3)(C2(C)C)O)C)[C@@H]1CC=C(C(=O)O1)C
• InChI: InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
• InChIKey: GNMZYIRHZHRDGC-GJHSOGOJSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0^1,^1^3.0^2,^1^0.0^5,^9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: (6S)-6-{1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0^1,^1^3.0^2,^1^0.0^5,^9]nonadecan-6-yl]ethenyl}-3-methyl-5,6-dihydropyran-2-one
• 别名: Semialactone

登记号

• CAS号: 366450-46-6

理论计算性质

• Acid pKa: 11.685011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1294966
• LogD (pH = 7.4): 6.1294746
• Log P: 6.129497
• 摩尔折射率: 133.3216 cm^3
• 极化性: 53.202435 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder