(2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C110H202N2O39P2 — CID 101490780

About (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 101490780) has the molecular formula C110H202N2O39P2 and a molecular weight of 2238.75 g/mol. Its IUPAC name is (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 101490780
• Molecular Formula: C110H202N2O39P2
• Molecular Weight: 2238.75 g/mol
• Exact Mass: 2237.34
• IUPAC Name: (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)73-83(117)98(127)101(149-109)86(76-114)147-110(108(131)132)74-84(118)97(126)100(148-110)85(119)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79?,80?,81?,82?,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1
• InChIKey: PSKRTYMOTPVXJF-ZKUMOPDFSA-N
• XLogP: 15.94
• TPSA: 638.43 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 94
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.75
LogP ≤ 5	15.94
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,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 101490780) is (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)[C@H]1OP(=O)(O)O.

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

The InChIKey is PSKRTYMOTPVXJF-ZKUMOPDFSA-N. The full InChI is InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)73-83(117)98(127)101(149-109)86(76-114)147-110(108(131)132)74-84(118)97(126)100(148-110)85(119)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79?,80?,81?,82?,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1.

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

(2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2238.75 g/mol, XLogP of 15.94, 94 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6S)-6-[(1R)-1-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).