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

C27H42Na4O14S4 — CID 73351391

IUPACtetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
SMILESCO[C@H]1O[C@H](COCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@H]1OCCCSCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H46O14S4.4Na/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29;;;;/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);;;;/q;4*+1/p-4/t19-,24-,25-,26-,27+;;;;/m1..../s1
InChIKeyWHQLDZIONZBPEP-XRXMNEKSSA-J
MW810.85 g/mol
LogP-14.96
Rot. Bonds30

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

tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate (PubChem CID 73351391) has the molecular formula C27H42Na4O14S4 and a molecular weight of 810.85 g/mol. Its IUPAC name is tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate.

Molecular Properties

Compound Nametetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
PubChem CID73351391
Molecular FormulaC27H42Na4O14S4
Molecular Weight810.85 g/mol
Exact Mass810.10
IUPAC Nametetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
SMILESCO[C@H]1O[C@H](COCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@H]1OCCCSCC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C27H46O14S4.4Na/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29;;;;/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);;;;/q;4*+1/p-4/t19-,24-,25-,26-,27+;;;;/m1..../s1
InChIKeyWHQLDZIONZBPEP-XRXMNEKSSA-J
XLogP-14.96
TPSA215.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 5-14.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate?
The IUPAC name of tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate (CID 73351391) is tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate.
What is the SMILES notation for tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate?
The canonical SMILES for tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate is CO[C@H]1O[C@H](COCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@@H](OCCCSCC(=O)[O-])[C@H]1OCCCSCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate?
The InChIKey is WHQLDZIONZBPEP-XRXMNEKSSA-J. The full InChI is InChI=1S/C27H46O14S4.4Na/c1-36-27-26(40-9-5-13-45-18-23(34)35)25(39-8-4-12-44-17-22(32)33)24(38-7-3-11-43-16-21(30)31)19(41-27)14-37-6-2-10-42-15-20(28)29;;;;/h19,24-27H,2-18H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35);;;;/q;4*+1/p-4/t19-,24-,25-,26-,27+;;;;/m1..../s1.
What are the key properties of tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate?
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate has a molecular weight of 810.85 g/mol, XLogP of -14.96, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate is sourced from PubChem (CID 73351391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).