sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate

C14H28NNaO9S — CID 172548220

IUPACsodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
SMILESCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H29NO9S.Na/c1-2-3-4-5-6-7-8-15-14(20)13(19)12(18)11(17)10(16)9-24-25(21,22)23;/h10-13,16-19H,2-9H2,1H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-,11-,12+,13-;/m1./s1
InChIKeyFWNXAIGSWIJKQD-NKOBOTCDSA-M
MW409.43 g/mol
LogP-4.61
Rot. Bonds14

About sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate

sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate (PubChem CID 172548220) has the molecular formula C14H28NNaO9S and a molecular weight of 409.43 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
PubChem CID172548220
Molecular FormulaC14H28NNaO9S
Molecular Weight409.43 g/mol
Exact Mass409.14
IUPAC Namesodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate
SMILESCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H29NO9S.Na/c1-2-3-4-5-6-7-8-15-14(20)13(19)12(18)11(17)10(16)9-24-25(21,22)23;/h10-13,16-19H,2-9H2,1H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-,11-,12+,13-;/m1./s1
InChIKeyFWNXAIGSWIJKQD-NKOBOTCDSA-M
XLogP-4.61
TPSA176.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 5-4.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

sodium [(2R,3R,4S,5R)-6-[3-[butyl(pentyl)amino]propylamino]-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 172548191
sodium [(2R,3R,4S,5R,6R)-2,3,4,5,6-pentahydroxy-7-(3-hydroxypropylamino)-7-oxoheptyl] sulfate
CID 172548185
sodium [(2S)-2-(decanoylamino)-3-oxo-3-(tetradecylamino)propyl] sulfate
CID 139808991
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
sodium [(2R,3R,4S,5R)-6-(benzylamino)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
CID 172548249
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-N-tetradecyl-6-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 174074470
pentadecylazanium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxo-6-(pentadecylamino)hexanoate
CID 142553465
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate?
The IUPAC name of sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate (CID 172548220) is sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate?
The canonical SMILES for sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate is CCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate?
The InChIKey is FWNXAIGSWIJKQD-NKOBOTCDSA-M. The full InChI is InChI=1S/C14H29NO9S.Na/c1-2-3-4-5-6-7-8-15-14(20)13(19)12(18)11(17)10(16)9-24-25(21,22)23;/h10-13,16-19H,2-9H2,1H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-,11-,12+,13-;/m1./s1.
What are the key properties of sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate?
sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate has a molecular weight of 409.43 g/mol, XLogP of -4.61, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-(octylamino)-6-oxohexyl] sulfate is sourced from PubChem (CID 172548220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).