(2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C115H211N3O42P2 — CID 102515380

About (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 102515380) has the molecular formula C115H211N3O42P2 and a molecular weight of 2369.88 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 102515380
• Molecular Formula: C115H211N3O42P2
• Molecular Weight: 2369.88 g/mol
• Exact Mass: 2368.39
• IUPAC Name: (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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]1OP(=O)(O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O
• InChI: InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114+,115-/m1/s1
• InChIKey: LXMYMRJTVHRJDS-ONGUXPFGSA-N
• XLogP: 14.37
• TPSA: 703.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 96
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.88
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

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-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 102515380) is (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-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-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[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]1OP(=O)(O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is LXMYMRJTVHRJDS-ONGUXPFGSA-N. The full InChI is InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114+,115-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2369.88 g/mol, XLogP of 14.37, 96 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-3-[[(2R,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 102515380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).