(1R,2R,5R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

• ChemBase编号: 159002
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C1[C@H](CC2[C@](C1)([C@@H]1C(=C[C@@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1)[C@@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
• InChI: InChI=1S/C30H48O3/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-17-28(32)27-16-22(33-21(5)31)12-14-30(27,7)26(23)13-15-29(24,25)6/h8-9,17-20,22,24-28,32H,10-16H2,1-7H3/b9-8+/t19-,20+,22+,24+,25-,26-,27?,28-,29+,30+/m0/s1
• InChIKey: MBPKARFFYJNCOB-UIFFLKOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• IUPAC传统名: (1R,2R,5R,8S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• 别名: (3β,5α,22E)-Ergosta-7,22-diene-3,5-diol 3-Acetate; 5α-Ergosta-7,22-diene-3β,5-diol 3-Acetate; 3β-Acetoxyergosta-7,22-dien-5α-ol

登记号

• CAS号: 60045-90-1
• PubChem SID: 162253137
• PubChem CID: 71312770

理论计算性质

• Acid pKa: 14.547744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.3262544
• LogD (pH = 7.4): 6.3262544
• Log P: 6.3262544
• 摩尔折射率: 136.8717 cm^3
• 极化性: 53.983955 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate