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

C100H177N2O48P — CID 156615602

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

(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 156615602) has the molecular formula C100H177N2O48P and a molecular weight of 2206.46 g/mol. Its IUPAC name is (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 156615602
• Molecular Formula: C100H177N2O48P
• Molecular Weight: 2206.46 g/mol
• Exact Mass: 2205.12
• IUPAC Name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1O
• InChI: InChI=1S/C100H177N2O48P/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(142-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(140-91(77)125)57-137-92-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(143-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(150-151(134,135)136)72(141-92)58-139-98(94(128)129)51-69(81(122)86(147-98)67(114)55-105)145-100(96(132)133)52-70(144-99(95(130)131)50-64(111)80(121)85(148-99)66(113)54-104)82(123)87(149-100)68(115)56-138-97(93(126)127)49-63(110)79(120)84(146-97)65(112)53-103/h59-72,77-92,103-115,120-125H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H2,134,135,136)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,97-,98-,99-,100-/m1/s1
• InChIKey: BTTKAPNSPSPOPY-DIQCVKCJSA-N
• XLogP: 1.43
• TPSA: 812.66 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 42
• Rotatable Bonds: 78
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.46
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	42

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

The IUPAC name of (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 156615602) is (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1O.

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

The InChIKey is BTTKAPNSPSPOPY-DIQCVKCJSA-N. The full InChI is InChI=1S/C100H177N2O48P/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(142-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(140-91(77)125)57-137-92-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(143-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(150-151(134,135)136)72(141-92)58-139-98(94(128)129)51-69(81(122)86(147-98)67(114)55-105)145-100(96(132)133)52-70(144-99(95(130)131)50-64(111)80(121)85(148-99)66(113)54-104)82(123)87(149-100)68(115)56-138-97(93(126)127)49-63(110)79(120)84(146-97)65(112)53-103/h59-72,77-92,103-115,120-125H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H2,134,135,136)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,97-,98-,99-,100-/m1/s1.

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

(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2206.46 g/mol, XLogP of 1.43, 78 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-4-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).