2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

C100H178N2O51P2 — CID 75144486

About 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 75144486) has the molecular formula C100H178N2O51P2 and a molecular weight of 2286.44 g/mol. Its IUPAC name is 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 75144486
• Molecular Formula: C100H178N2O51P2
• Molecular Weight: 2286.44 g/mol
• Exact Mass: 2285.09
• IUPAC Name: 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)O)OC(COC2OC(COC3(C(=O)O)CC(OC4(C(=O)O)CC(OC5(C(=O)O)CC(O)C(O)C(C(O)CO)O5)C(O)C(C(O)COC5(C(=O)O)CC(O)C(O)C(C(O)CO)O5)O4)C(O)C(C(O)CO)O3)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC
• InChI: InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)
• InChIKey: YUDIFBNYJUUXNK-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 859.19 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 43
• Rotatable Bonds: 80
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.44
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid (CID 75144486) is 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCC(O)CC(=O)NC1C(OP(=O)(O)O)OC(COC2OC(COC3(C(=O)O)CC(OC4(C(=O)O)CC(OC5(C(=O)O)CC(O)C(O)C(C(O)CO)O5)C(O)C(C(O)COC5(C(=O)O)CC(O)C(O)C(C(O)CO)O5)O4)C(O)C(C(O)CO)O3)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)C(O)C1OC(=O)CC(O)CCCCCCCCCCC.

What is the InChIKey of 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is YUDIFBNYJUUXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138).

What are the key properties of 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2286.44 g/mol, XLogP of 1.55, 80 rotatable bonds, 28 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-carboxy-4-[2-carboxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-[2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxy-2-[[6-[[3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 75144486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).