(2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 205598
• 分子式: C40H68O13
• 平均质量: 756.96012
• 单一同位素质量: 756.46599224
• SMILES: [C@@]123[C@]4(C2)[C@H](C([C@@H](O[C@H]2[C@H](O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)[C@H]([C@@H](CO2)O)O)CC4)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@H]([C@H](C1)O)[C@@H](CC[C@H](C(O)(C)C)O)C)(CC3)C)C)O
• Canonical SMILES: O[C@H]1C[C@@H]2[C@]3([C@@]4([C@@H]1C(C)(C)[C@H](CC4)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)C3)CC[C@]1([C@@]2(C)C[C@@H]([C@@H]1[C@@H](CC[C@H](C(O)(C)C)O)C)O)C
• InChI: InChI=1S/C40H68O13/c1-19(8-9-25(45)36(4,5)49)27-21(42)15-38(7)24-14-20(41)32-35(2,3)26(10-11-40(32)18-39(24,40)13-12-37(27,38)6)52-34-31(29(47)23(44)17-51-34)53-33-30(48)28(46)22(43)16-50-33/h19-34,41-49H,8-18H2,1-7H3/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,37-,38+,39+,40-/m1/s1
• InChIKey: CQGUDVRRZKLXFR-JXYMKOSCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-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]oxy}oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S)-2-{[(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-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]oxy}oxane-3,4,5-triol

登记号

• PubChem SID: 164261508
• PubChem CID: 14392634

理论计算性质

• Acid pKa: 12.1352005
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): 0.50869244
• LogD (pH = 7.4): 0.5086846
• Log P: 0.50869256
• 摩尔折射率: 190.4674 cm^3
• 极化性: 77.807655 Å^3
• 极化表面积: 218.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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