(6aR,6bS,8aS,11S,14bS)-2-ethynyl-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-ol

• ChemBase编号: 186073
• 分子式: C32H48O2
• 平均质量: 464.72232
• 单一同位素质量: 464.36543078
• SMILES: [C@]12(C3[C@]([C@]4(C(=C5[C@@](CC4)(CC[C@@](C5)(CO)C)C)C=C3)C)(CCC1C(C(C(C2)C#C)O)(C)C)C)C
• Canonical SMILES: C#CC1C[C@@]2(C)C(C(C1O)(C)C)CC[C@@]1(C2C=CC2=C3C[C@@](C)(CO)CC[C@@]3(CC[C@@]12C)C)C
• InChI: InChI=1S/C32H48O2/c1-9-21-18-30(6)24(27(2,3)26(21)34)12-13-32(8)25(30)11-10-22-23-19-28(4,20-33)14-15-29(23,5)16-17-31(22,32)7/h1,10-11,21,24-26,33-34H,12-20H2,2-8H3/t21?,24?,25?,26?,28-,29+,30-,31+,32+/m0/s1
• InChIKey: ZZCNSZHRBUQFSV-GGKSKVLFSA-N

名称和登记号

名称

• IUPAC标准名: (6aR,6bS,8aS,11S,14bS)-2-ethynyl-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-ol
• IUPAC传统名: (6aR,6bS,8aS,11S,14bS)-2-ethynyl-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-ol

登记号

• PubChem SID: 164241983
• PubChem CID: 16396462

理论计算性质

• Acid pKa: 18.30649
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.719177
• LogD (pH = 7.4): 5.719177
• Log P: 5.719177
• 摩尔折射率: 142.0662 cm^3
• 极化性: 55.715027 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds