octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C25H30N2Na8O38S8 — CID 90664025

IUPACoctasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H38N2O38S8.8Na/c28-16(26-6-7-54-24-23(64-72(48,49)50)21(63-71(45,46)47)19(61-69(39,40)41)14(58-24)10-56-66(30,31)32)9-27(8-13-4-2-1-3-5-13)17(29)12-55-22-20(62-70(42,43)44)18(60-68(36,37)38)15(11-57-67(33,34)35)59-25(22)65-73(51,52)53;;;;;;;;/h1-5,14-15,18-25H,6-12H2,(H,26,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;;;/q;8*+1/p-8/t14-,15+,18-,19+,20+,21-,22-,23+,24-,25-;;;;;;;;/m0......../s1
InChIKeyOERCORZEMVQCEV-AYFYTEOLSA-F
MW1406.95 g/mol
LogP-33.33
Rot. Bonds29

About octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 90664025) has the molecular formula C25H30N2Na8O38S8 and a molecular weight of 1406.95 g/mol. Its IUPAC name is octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Nameoctasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID90664025
Molecular FormulaC25H30N2Na8O38S8
Molecular Weight1406.95 g/mol
Exact Mass1405.74
IUPAC Nameoctasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H38N2O38S8.8Na/c28-16(26-6-7-54-24-23(64-72(48,49)50)21(63-71(45,46)47)19(61-69(39,40)41)14(58-24)10-56-66(30,31)32)9-27(8-13-4-2-1-3-5-13)17(29)12-55-22-20(62-70(42,43)44)18(60-68(36,37)38)15(11-57-67(33,34)35)59-25(22)65-73(51,52)53;;;;;;;;/h1-5,14-15,18-25H,6-12H2,(H,26,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;;;/q;8*+1/p-8/t14-,15+,18-,19+,20+,21-,22-,23+,24-,25-;;;;;;;;/m0......../s1
InChIKeyOERCORZEMVQCEV-AYFYTEOLSA-F
XLogP-33.33
TPSA617.77 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.95
LogP ≤ 5-33.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate with MolForge

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Related Compounds

sodium [(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11274266
[(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11274267
trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
CID 90664017
tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
CID 45103500
[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
CID 91900385
tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[3-(octadecanoylamino)propoxy]-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
CID 57412320
tetradecasodium;[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[4-[4-[(2S,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-4-oxobutanoyl]amino]phenoxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 173428403
disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11627017
heptasodium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11629449
trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 102462269
tridecapotassium;[(2S,3R,4S,5R,6R)-3,5-disulfonatooxy-2-[(2R,3R,4R,5R)-4-sulfonatooxy-2,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxymethyl]oxolan-3-yl]oxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 11586295
heptapotassium;[(2R,3R,4R,5R)-2,5-bis(sulfonatooxymethyl)-4-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxolan-3-yl] sulfate
CID 11549891

Frequently Asked Questions

What is the IUPAC name of octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 90664025) is octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is OERCORZEMVQCEV-AYFYTEOLSA-F. The full InChI is InChI=1S/C25H38N2O38S8.8Na/c28-16(26-6-7-54-24-23(64-72(48,49)50)21(63-71(45,46)47)19(61-69(39,40)41)14(58-24)10-56-66(30,31)32)9-27(8-13-4-2-1-3-5-13)17(29)12-55-22-20(62-70(42,43)44)18(60-68(36,37)38)15(11-57-67(33,34)35)59-25(22)65-73(51,52)53;;;;;;;;/h1-5,14-15,18-25H,6-12H2,(H,26,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;;;;;/q;8*+1/p-8/t14-,15+,18-,19+,20+,21-,22-,23+,24-,25-;;;;;;;;/m0......../s1.
What are the key properties of octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 1406.95 g/mol, XLogP of -33.33, 29 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;[(2S,3S,4S,5S,6R)-3-[2-[benzyl-[2-oxo-2-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-2-oxoethoxy]-2,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 90664025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).