octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate

C35H46Na8O22S4 — CID 73349886

IUPACoctasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
SMILESCO[C@H]1O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]1OCCCSC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H54O22S4.8Na/c1-52-35-30(56-9-5-13-61-23(34(50)51)17-27(42)43)29(55-8-4-12-60-22(33(48)49)16-26(40)41)28(54-7-3-11-59-21(32(46)47)15-25(38)39)19(57-35)18-53-6-2-10-58-20(31(44)45)14-24(36)37;;;;;;;;/h19-23,28-30,35H,2-18H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51);;;;;;;;/q;8*+1/p-8/t19-,20?,21?,22?,23?,28-,29-,30-,35+;;;;;;;;/m1......../s1
InChIKeyAVFFUWSXHYGWEW-RAXBRJLUSA-F
MW1130.92 g/mol
LogP-32.91
Rot. Bonds38

About octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate

octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate (PubChem CID 73349886) has the molecular formula C35H46Na8O22S4 and a molecular weight of 1130.92 g/mol. Its IUPAC name is octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate.

Molecular Properties

Compound Nameoctasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
PubChem CID73349886
Molecular FormulaC35H46Na8O22S4
Molecular Weight1130.92 g/mol
Exact Mass1130.05
IUPAC Nameoctasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate
SMILESCO[C@H]1O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]1OCCCSC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H54O22S4.8Na/c1-52-35-30(56-9-5-13-61-23(34(50)51)17-27(42)43)29(55-8-4-12-60-22(33(48)49)16-26(40)41)28(54-7-3-11-59-21(32(46)47)15-25(38)39)19(57-35)18-53-6-2-10-58-20(31(44)45)14-24(36)37;;;;;;;;/h19-23,28-30,35H,2-18H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51);;;;;;;;/q;8*+1/p-8/t19-,20?,21?,22?,23?,28-,29-,30-,35+;;;;;;;;/m1......../s1
InChIKeyAVFFUWSXHYGWEW-RAXBRJLUSA-F
XLogP-32.91
TPSA376.42 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.92
LogP ≤ 5-32.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The IUPAC name of octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate (CID 73349886) is octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate.
What is the SMILES notation for octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The canonical SMILES for octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate is CO[C@H]1O[C@H](COCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@@H](OCCCSC(CC(=O)[O-])C(=O)[O-])[C@H]1OCCCSC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
The InChIKey is AVFFUWSXHYGWEW-RAXBRJLUSA-F. The full InChI is InChI=1S/C35H54O22S4.8Na/c1-52-35-30(56-9-5-13-61-23(34(50)51)17-27(42)43)29(55-8-4-12-60-22(33(48)49)16-26(40)41)28(54-7-3-11-59-21(32(46)47)15-25(38)39)19(57-35)18-53-6-2-10-58-20(31(44)45)14-24(36)37;;;;;;;;/h19-23,28-30,35H,2-18H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51);;;;;;;;/q;8*+1/p-8/t19-,20?,21?,22?,23?,28-,29-,30-,35+;;;;;;;;/m1......../s1.
What are the key properties of octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate?
octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate has a molecular weight of 1130.92 g/mol, XLogP of -32.91, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(1,2-dicarboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]butanedioate is sourced from PubChem (CID 73349886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).