(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl acetate

• ChemBase编号: 305076
• 分子式: C33H54O2
• 平均质量: 482.78066
• 单一同位素质量: 482.41238097
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCC(=C)C(C)C)C)C)C3)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C
• InChI: InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1
• InChIKey: BYIMYSSYXBYIBJ-LLSUAUSMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl acetate
• IUPAC传统名: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl acetate
• 别名: NPD; 24-Methylenecycloartanol acetate

登记号

• CAS号: 1259-94-5

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.33374
• LogD (pH = 7.4): 8.33374
• Log P: 8.33374
• 摩尔折射率: 144.6608 cm^3
• 极化性: 58.425438 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