(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 303992
• 分子式: C31H48O2
• 平均质量: 452.71162
• 单一同位素质量: 452.36543078
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)/C=C/[C@@H](C(=C)C)CC)C)OC(=O)C
• Canonical SMILES: CC[C@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
• InChI: InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,21,23,25-29H,2,8,12-19H2,1,3-7H3/b10-9+/t21-,23+,25+,26+,27-,28+,29+,30+,31-/m1/s1
• InChIKey: MOEVEIGHSLNJAI-RRXMTBKISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• 别名: NPD; 22-Dehydroclerosteryl acetate

登记号

• CAS号: 28594-00-5

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.5760345
• LogD (pH = 7.4): 7.5760345
• Log P: 7.5760345
• 摩尔折射率: 139.8117 cm^3
• 极化性: 54.99963 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder