pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate

C36H57Na5O16S5 — CID 90664116

About pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate

pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate (PubChem CID 90664116) has the molecular formula C36H57Na5O16S5 and a molecular weight of 1021.12 g/mol. Its IUPAC name is pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate.

Molecular Properties

• Compound Name: pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
• PubChem CID: 90664116
• Molecular Formula: C36H57Na5O16S5
• Molecular Weight: 1021.12 g/mol
• Exact Mass: 1020.17
• IUPAC Name: pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
• SMILES: O=C([O-])CCSCCCOC[C@H]1O[C@@H](OCCCSCCC(=O)[O-])[C@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H62O16S5.5Na/c37-28(38)6-21-53-16-1-11-47-26-27-33(48-12-2-17-54-22-7-29(39)40)34(49-13-3-18-55-23-8-30(41)42)35(50-14-4-19-56-24-9-31(43)44)36(52-27)51-15-5-20-57-25-10-32(45)46;;;;;/h27,33-36H,1-26H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46);;;;;/q;5*+1/p-5/t27-,33-,34+,35-,36-;;;;;/m1...../s1
• InChIKey: COOHTBUBUARROV-KCEQXRQXSA-I
• XLogP: -16.76
• TPSA: 256.03 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.12
LogP ≤ 5	-16.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?

The IUPAC name of pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate (CID 90664116) is pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate.

What is the SMILES notation for pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?

The canonical SMILES for pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate is O=C([O-])CCSCCCOC[C@H]1O[C@@H](OCCCSCCC(=O)[O-])[C@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?

The InChIKey is COOHTBUBUARROV-KCEQXRQXSA-I. The full InChI is InChI=1S/C36H62O16S5.5Na/c37-28(38)6-21-53-16-1-11-47-26-27-33(48-12-2-17-54-22-7-29(39)40)34(49-13-3-18-55-23-8-30(41)42)35(50-14-4-19-56-24-9-31(43)44)36(52-27)51-15-5-20-57-25-10-32(45)46;;;;;/h27,33-36H,1-26H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46);;;;;/q;5*+1/p-5/t27-,33-,34+,35-,36-;;;;;/m1...../s1.

What are the key properties of pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate?

pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate has a molecular weight of 1021.12 g/mol, XLogP of -16.76, 41 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate is sourced from PubChem (CID 90664116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).