(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C128H238N2O39P2 — CID 138404136

About (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 138404136) has the molecular formula C128H238N2O39P2 and a molecular weight of 2491.24 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 138404136
• Molecular Formula: C128H238N2O39P2
• Molecular Weight: 2491.24 g/mol
• Exact Mass: 2489.62
• IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C128H238N2O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)159-99(83-77-71-65-60-55-49-45-39-33-27-21-15-9-3)89-108(139)130-114-122(164-112(143)90-100(84-78-72-66-59-52-41-35-29-23-17-11-5)160-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(168-170(151,152)153)106(96-158-127(125(147)148)92-104(116(145)119(166-127)103(137)94-132)165-128(126(149)150)91-101(135)115(144)118(167-128)102(136)93-131)162-123(114)157-95-105-117(146)121(163-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(124(161-105)169-171(154,155)156)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-146H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,147,148)(H,149,150)(H2,151,152,153)(H2,154,155,156)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127-,128-/m1/s1
• InChIKey: XTAMHAURENBJRC-OFQBUTOVSA-N
• XLogP: 22.96
• TPSA: 638.43 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 112
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.24
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 138404136) is (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is XTAMHAURENBJRC-OFQBUTOVSA-N. The full InChI is InChI=1S/C128H238N2O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)159-99(83-77-71-65-60-55-49-45-39-33-27-21-15-9-3)89-108(139)130-114-122(164-112(143)90-100(84-78-72-66-59-52-41-35-29-23-17-11-5)160-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(168-170(151,152)153)106(96-158-127(125(147)148)92-104(116(145)119(166-127)103(137)94-132)165-128(126(149)150)91-101(135)115(144)118(167-128)102(136)93-131)162-123(114)157-95-105-117(146)121(163-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(124(161-105)169-171(154,155)156)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-146H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,147,148)(H,149,150)(H2,151,152,153)(H2,154,155,156)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127-,128-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2491.24 g/mol, XLogP of 22.96, 112 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxyhexadecanoyl]oxy-5-[[(3R)-3-hydroxyoctadecanoyl]amino]-6-phosphonooxyoxan-2-yl]methoxy]-5-[[(3R)-3-octadecanoyloxyoctadecanoyl]amino]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxyhexadecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).