(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,11S,14R,15R,16S)-16-hydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 223527
• 分子式: C42H72O13
• 平均质量: 785.01328
• 单一同位素质量: 784.49729236
• SMILES: [C@]12(C3(C([C@@]4(C(C(C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)(C)C)CC3)C)C[C@@H]([C@@H]1[C@@H](CC2)[C@@](O)(CCC=C(C)C)C)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CCC2(C3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24-,25-,26?,27?,28?,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40?,41+,42+/m1/s1
• InChIKey: RWXIFXNRCLMQCD-IYQWPKGUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,11S,14R,15R,16S)-16-hydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2R,11S,14R,15R,16S)-16-hydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164279437
• PubChem CID: 49652295

理论计算性质

• Acid pKa: 12.088937
• 质子受体: 13
• 质子供体: 9
• LogD (pH = 5.5): 1.9902664
• LogD (pH = 7.4): 1.9902576
• Log P: 1.9902666
• 摩尔折射率: 202.0625 cm^3
• 极化性: 81.93762 Å^3
• 极化表面积: 218.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds