(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2S,5R)-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}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 217345
• 分子式: C36H60O10
• 平均质量: 652.8556
• 单一同位素质量: 652.41864812
• SMILES: [C@@]123[C@]4(C2)C(C([C@@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)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: OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C(C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C36H60O10/c1-30(2)22(45-29-26(42)25(41)24(40)20(16-37)44-29)9-11-36-17-35(36)13-12-32(5)28(34(7)10-8-23(46-34)31(3,4)43)19(39)15-33(32,6)21(35)14-18(38)27(30)36/h18-29,37-43H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27?,28-,29-,32+,33-,34-,35-,36+/m0/s1
• InChIKey: MDPXIRWVLJUABC-CXLWPVPUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273255
• PubChem CID: 16407404

理论计算性质

• Acid pKa: 12.205301
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): 0.8289576
• LogD (pH = 7.4): 0.8289509
• Log P: 0.8289577
• 摩尔折射率: 168.1293 cm^3
• 极化性: 68.4367 Å^3
• 极化表面积: 169.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds