N-[(2S,3R,4E)-1-{[(2R,4R,5S)-5-{[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide

• ChemBase编号: 176429
• 分子式: C62H117NO17
• 平均质量: 1148.58888
• 单一同位素质量: 1147.83215129
• SMILES: [C@@H]1([C@@H](C([C@@H](C(O1)OC1[C@H]([C@H](C(O[C@H]1O[C@H]1[C@@H](C([C@@H](OC1CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)CO)O)O)O)O)O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@@H]1OC(CO)[C@@H]([C@@H](C1OC1O[C@@H](C)[C@@H](C([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C62H117NO17/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-50(67)63-46(47(66)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)44-75-60-57(74)55(72)58(49(43-65)78-60)79-62-59(54(71)52(69)48(42-64)77-62)80-61-56(73)53(70)51(68)45(3)76-61/h38,40,45-49,51-62,64-66,68-74H,4-37,39,41-44H2,1-3H3,(H,63,67)/b40-38+/t45-,46-,47+,48?,49?,51-,52-,53?,54-,55+,56-,57?,58+,59?,60+,61?,62-/m0/s1
• InChIKey: PFMGNPQWVBJYQV-INLMRXAVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4E)-1-{[(2R,4R,5S)-5-{[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
• IUPAC传统名: N-[(2S,3R,4E)-1-{[(2R,4R,5S)-5-{[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
• 别名: α-L-Fucosyl-β-D-lactosyl-β-ceramide; Fucosyl-lactosyl-beta-ceramide; Fuc1-α-2Gal1-β-4Glc-β-Ceramide; PGW-310

登记号

• PubChem SID: 164232339
• PubChem CID: 71751559

理论计算性质

• Acid pKa: 11.86347
• 质子受体: 17
• 质子供体: 11
• LogD (pH = 5.5): 11.0454445
• LogD (pH = 7.4): 11.04543
• Log P: 11.0454445
• 摩尔折射率: 307.4819 cm^3
• 极化性: 124.12862 Å^3
• 极化表面积: 286.78 Å^2
• 可自由旋转的化学键: 48
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P294200

PGW-310 is a blood type O glycosylceramide.