(1S,3R,6S,9S,11S,12S,14S,15R,16R)-6-(acetyloxy)-14-hydroxy-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-9-yl acetate

• ChemBase编号: 207602
• 分子式: C34H54O7
• 平均质量: 574.78836
• 单一同位素质量: 574.38695407
• SMILES: [C@@]123[C@]4(C2)C(C([C@@H](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)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H]([C@@H]([C@@]3(C)CC[C@]32[C@@]2(C1C(C)(C)[C@H](CC2)OC(=O)C)C3)[C@@]1(C)CC[C@H](O1)C(O)(C)C)O
• InChI: InChI=1S/C34H54O7/c1-19(35)39-22-16-23-31(8)17-21(37)26(32(9)12-10-25(41-32)29(5,6)38)30(31,7)14-15-33(23)18-34(33)13-11-24(40-20(2)36)28(3,4)27(22)34/h21-27,37-38H,10-18H2,1-9H3/t21-,22-,23-,24-,25-,26-,27?,30+,31-,32+,33-,34+/m0/s1
• InChIKey: BDQONUUZFOYJFL-FCPVBEJLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,9S,11S,12S,14S,15R,16R)-6-(acetyloxy)-14-hydroxy-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-9-yl acetate
• IUPAC传统名: (1S,3R,6S,9S,11S,12S,14S,15R,16R)-6-(acetyloxy)-14-hydroxy-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-9-yl acetate

登记号

• PubChem SID: 164263512
• PubChem CID: 16401879

理论计算性质

• Acid pKa: 14.205587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4820442
• LogD (pH = 7.4): 3.482044
• Log P: 3.4820442
• 摩尔折射率: 154.019 cm^3
• 极化性: 62.459625 Å^3
• 极化表面积: 102.29 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