(2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-5-hydroxy-6-(4-nitrophenoxy)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 175405
• 分子式: C30H45NO23
• 平均质量: 787.6712
• 单一同位素质量: 787.23823671
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)Oc1ccc(cc1)[N+](=O)[O-])O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]([C@H]2O[C@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)CO[C@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C30H45NO23/c32-5-11-15(35)18(38)21(41)27(49-11)47-8-14-25(53-28-22(42)19(39)16(36)12(6-33)50-28)26(54-29-23(43)20(40)17(37)13(7-34)51-29)24(44)30(52-14)48-10-3-1-9(2-4-10)31(45)46/h1-4,11-30,32-44H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28-,29-,30-/m1/s1
• InChIKey: QXRVWDSYVHCILJ-BNGYTKEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-5-hydroxy-6-(4-nitrophenoxy)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3S,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-5-hydroxy-6-(4-nitrophenoxy)-3,4-bis({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Man1-α-6[Man1-α-3][Man1-α-4]Man-β-O-pnp; p-Nitrophenyl 3,4,6-Tri-O-(α-D-mannopyranosyl)-β-D-mannopyranoside

登记号

• PubChem SID: 164231315
• PubChem CID: 71307221

理论计算性质

• Acid pKa: 11.673819
• 质子受体: 23
• 质子供体: 13
• LogD (pH = 5.5): -5.9709105
• LogD (pH = 7.4): -5.9709334
• Log P: -5.9709105
• 摩尔折射率: 164.7479 cm^3
• 极化性: 68.08498 Å^3
• 极化表面积: 382.65 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: >160°C (dec.)

安全信息

• 保存条件: -20°C Freezer