sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C50H93N2NaO16 — CID 23715058

About sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 23715058) has the molecular formula C50H93N2NaO16 and a molecular weight of 1001.28 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 23715058
• Molecular Formula: C50H93N2NaO16
• Molecular Weight: 1001.28 g/mol
• Exact Mass: 1000.64
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: CCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C50H94N2O16.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-63-33-38(64-30-28-26-24-22-20-18-16-14-12-10-8-6-2)34-65-48-43(52-37(4)55)46(60)45(59)41(67-48)35-66-50(49(61)62)31-39(56)42(51-36(3)54)47(68-50)44(58)40(57)32-53;/h38-48,53,56-60H,5-35H2,1-4H3,(H,51,54)(H,52,55)(H,61,62);/q;+1/p-1/t38-,39+,40-,41-,42-,43-,44-,45+,46-,47-,48-,50-;/m1./s1
• InChIKey: SASZCBNDGFLDAZ-LEJMOBNHSA-M
• XLogP: 0.59
• TPSA: 275.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.28
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 23715058) is sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is SASZCBNDGFLDAZ-LEJMOBNHSA-M. The full InChI is InChI=1S/C50H94N2O16.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-63-33-38(64-30-28-26-24-22-20-18-16-14-12-10-8-6-2)34-65-48-43(52-37(4)55)46(60)45(59)41(67-48)35-66-50(49(61)62)31-39(56)42(51-36(3)54)47(68-50)44(58)40(57)32-53;/h38-48,53,56-60H,5-35H2,1-4H3,(H,51,54)(H,52,55)(H,61,62);/q;+1/p-1/t38-,39+,40-,41-,42-,43-,44-,45+,46-,47-,48-,50-;/m1./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 1001.28 g/mol, XLogP of 0.59, 41 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2R)-2,3-di(tetradecoxy)propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 23715058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).