(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-5,9-diol

• ChemBase编号: 204366
• 分子式: C30H48O5
• 平均质量: 488.69912
• 单一同位素质量: 488.35017464
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@]([C@@H]5[C@]6(O[C@@H]([C@@H](O6)C[C@H]5C)C(O)(C)C)C2)(CC4)C)C)[C@H](C[C@H]1C([C@H](CC3)O)(C)C)O
• Canonical SMILES: O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@@]32[C@]2([C@@H]1[C@]1(C)C[C@@]45[C@@H]([C@@]1(C)CC2)[C@H](C)C[C@H](O4)[C@H](O5)C(O)(C)C)C3
• InChI: InChI=1S/C30H48O5/c1-16-12-18-23(25(4,5)33)35-30(34-18)14-27(7)22-17(31)13-19-24(2,3)20(32)8-9-28(19)15-29(22,28)11-10-26(27,6)21(16)30/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18-,19+,20+,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1
• InChIKey: UIYLAWWWFYWOAN-NSAKQVMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosane-5,9-diol
• IUPAC传统名: (1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosane-5,9-diol

登记号

• PubChem SID: 164260276
• PubChem CID: 13943264

理论计算性质

• Acid pKa: 14.236736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5054612
• LogD (pH = 7.4): 3.5054612
• Log P: 3.5054612
• 摩尔折射率: 133.54 cm^3
• 极化性: 54.129692 Å^3
• 极化表面积: 79.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds