tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate

C31H50Na4O14S4 — CID 73352852

IUPACtetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
SMILESCO[C@H]1O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H54O14S4.4Na/c1-40-31-30(44-13-5-17-49-21-9-27(38)39)29(43-12-4-16-48-20-8-26(36)37)28(42-11-3-15-47-19-7-25(34)35)23(45-31)22-41-10-2-14-46-18-6-24(32)33;;;;/h23,28-31H,2-22H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);;;;/q;4*+1/p-4/t23-,28-,29-,30-,31+;;;;/m1..../s1
InChIKeyZCOBIELRNRCYLQ-ABTMHNLTSA-J
MW866.95 g/mol
LogP-13.40
Rot. Bonds34

About tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate

tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate (PubChem CID 73352852) has the molecular formula C31H50Na4O14S4 and a molecular weight of 866.95 g/mol. Its IUPAC name is tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate.

Molecular Properties

Compound Nametetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
PubChem CID73352852
Molecular FormulaC31H50Na4O14S4
Molecular Weight866.95 g/mol
Exact Mass866.17
IUPAC Nametetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
SMILESCO[C@H]1O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H54O14S4.4Na/c1-40-31-30(44-13-5-17-49-21-9-27(38)39)29(43-12-4-16-48-20-8-26(36)37)28(42-11-3-15-47-19-7-25(34)35)23(45-31)22-41-10-2-14-46-18-6-24(32)33;;;;/h23,28-31H,2-22H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);;;;/q;4*+1/p-4/t23-,28-,29-,30-,31+;;;;/m1..../s1
InChIKeyZCOBIELRNRCYLQ-ABTMHNLTSA-J
XLogP-13.40
TPSA215.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.95
LogP ≤ 5-13.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate with MolForge

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Related Compounds

CID 90663220
CID 90663220
CID 90664110
CID 90664110
CID 90665250
CID 90665250
CID 455949
CID 455949
CID 471875
CID 471875
CID 16077674
CID 16077674
CID 16077675
CID 16077675
CID 16077676
CID 16077676
CID 16077677
CID 16077677
CID 73349886
CID 73349886
CID 73351391
CID 73351391
CID 90663225
CID 90663225

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate?
The IUPAC name of tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate (CID 73352852) is tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate.
What is the SMILES notation for tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate?
The canonical SMILES for tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate is CO[C@H]1O[C@H](COCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@@H](OCCCSCCC(=O)[O-])[C@H]1OCCCSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate?
The InChIKey is ZCOBIELRNRCYLQ-ABTMHNLTSA-J. The full InChI is InChI=1S/C31H54O14S4.4Na/c1-40-31-30(44-13-5-17-49-21-9-27(38)39)29(43-12-4-16-48-20-8-26(36)37)28(42-11-3-15-47-19-7-25(34)35)23(45-31)22-41-10-2-14-46-18-6-24(32)33;;;;/h23,28-31H,2-22H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39);;;;/q;4*+1/p-4/t23-,28-,29-,30-,31+;;;;/m1..../s1.
What are the key properties of tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate?
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate has a molecular weight of 866.95 g/mol, XLogP of -13.40, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate is sourced from PubChem (CID 73352852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).