(2S,3R,4S,5R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

• ChemBase编号: 205111
• 分子式: C37H60O10
• 平均质量: 664.8663
• 单一同位素质量: 664.41864812
• SMILES: [C@@]123[C@]4(C2)C(C([C@@H](O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC(=O)C)CC4)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23C(C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C
• InChI: InChI=1S/C37H60O10/c1-19(38)45-27-26(42)22(41)17-44-30(27)46-24-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-25(47-35)32(4,5)43)21(40)16-34(33,7)23(36)15-20(39)28(37)31(24,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23-,24-,25-,26-,27+,28?,29-,30-,33+,34-,35+,36-,37+/m0/s1
• InChIKey: KILZIJKCZIGLFJ-SKZFSTTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S,5R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl acetate

登记号

• PubChem SID: 164261021
• PubChem CID: 16401297

理论计算性质

• Acid pKa: 12.792137
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.900418
• LogD (pH = 7.4): 1.9004163
• Log P: 1.900418
• 摩尔折射率: 171.3183 cm^3
• 极化性: 69.79837 Å^3
• 极化表面积: 155.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds