C157H283N4O75P3 — CID 139031875
5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2-[2-[6-carboxy-2-(1,2-dihydroxyethyl)-6-[[4-(3-hexadecanoyloxytetradecanoyloxy)-6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]oxy-3-hydroxy-6-(1-hydroxy-2-phosphonooxyethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-3,5-dihydroxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 139031875) has the molecular formula C157H283N4O75P3 and a molecular weight of 3519.87 g/mol. Its IUPAC name is 5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2-[2-[6-carboxy-2-(1,2-dihydroxyethyl)-6-[[4-(3-hexadecanoyloxytetradecanoyloxy)-6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]oxy-3-hydroxy-6-(1-hydroxy-2-phosphonooxyethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-3,5-dihydroxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
| Compound Name | 5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2-[2-[6-carboxy-2-(1,2-dihydroxyethyl)-6-[[4-(3-hexadecanoyloxytetradecanoyloxy)-6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]oxy-3-hydroxy-6-(1-hydroxy-2-phosphonooxyethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-3,5-dihydroxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid |
|---|---|
| PubChem CID | 139031875 |
| Molecular Formula | C157H283N4O75P3 |
| Molecular Weight | 3519.87 g/mol |
| Exact Mass | 3517.77 |
| IUPAC Name | 5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2-[2-[6-carboxy-2-(1,2-dihydroxyethyl)-6-[[4-(3-hexadecanoyloxytetradecanoyloxy)-6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]oxy-3-hydroxy-6-(1-hydroxy-2-phosphonooxyethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-3,5-dihydroxyoxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)O)CC(O)C(OC3OC(C(O)COP(=O)(O)O)C(OC4OC(CO)C(O)C(O)C4O)C(OC4OC(C(O)CO)C(O)C(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6NC(C)=O)C(OC6(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O6)C5O)C4O)C3O)C(C(O)CO)O2)C1OP(=O)(O)O |
| InChI | InChI=1S/C157H283N4O75P3/c1-9-15-21-27-33-39-41-42-44-50-56-62-68-74-112(182)215-96(72-66-60-54-48-38-32-26-20-14-6)78-114(184)223-141-118(161-110(180)77-95(71-65-59-53-47-37-31-25-19-13-5)214-111(181)73-67-61-55-49-43-40-34-28-22-16-10-2)146(211-89-107-123(189)138(222-113(183)76-94(172)70-64-58-52-46-36-30-24-18-12-4)117(148(220-107)236-239(208,209)210)160-109(179)75-93(171)69-63-57-51-45-35-29-23-17-11-3)221-108(137(141)235-238(205,206)207)90-212-156(154(198)199)80-98(174)133(135(232-156)101(177)83-164)225-153-130(196)143(145(134(226-153)102(178)88-213-237(202,203)204)231-150-127(193)125(191)121(187)104(85-166)218-150)230-152-129(195)142(128(194)132(224-152)100(176)82-163)229-151-131(197)144(234-157(155(200)201)79-97(173)115(158-91(7)169)140(233-157)119(185)99(175)81-162)136(106(87-168)219-151)227-147-116(159-92(8)170)139(122(188)105(86-167)216-147)228-149-126(192)124(190)120(186)103(84-165)217-149/h93-108,115-153,162-168,171-178,185-197H,9-90H2,1-8H3,(H,158,169)(H,159,170)(H,160,179)(H,161,180)(H,198,199)(H,200,201)(H2,202,203,204)(H2,205,206,207)(H2,208,209,210) |
| InChIKey | JXUMDQHMIMJQEA-UHFFFAOYSA-N |
| XLogP | 2.93 |
| TPSA | 1238.29 Ų |
| H-Bond Donors | 40 |
| H-Bond Acceptors | 67 |
| Rotatable Bonds | 123 |
| Heavy Atoms | 239 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3519.87 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 40 |
| H-Bond Acceptors ≤ 10 | 67 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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