bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate

C34H61N3O41S5-8 — CID 160595342

IUPACbis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate
SMILESCC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.CC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.O.O.O.O.O=C([O-])C1CNC[C@H](O)C1.O=C([O-])C1C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1OSOO[O-]
InChIInChI=1S/2C8H15NO7S.C6H11NO3.C6H10O12S2.C6H10O8S.4H2O/c2*1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14;8-5-1-4(6(9)10)2-7-3-5;7-3-2(16-20(11,12)13)1-14-5(6(8)9)4(3)15-19-18-17-10;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;;;;/h2*6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14);4-5,7-8H,1-3H2,(H,9,10);2-5,7,10H,1H2,(H,8,9)(H,11,12,13);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);4*1H2/p-8/t2*6?,7?,8-;4?,5-;2?,3-,4+,5?;3-,4?,5?;;;;/m11101..../s1
InChIKeyQHRVHEOLTOUXJO-QALOYOGCSA-F
MW1328.18 g/mol
LogP-17.11
Rot. Bonds19

About bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate

bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate (PubChem CID 160595342) has the molecular formula C34H61N3O41S5-8 and a molecular weight of 1328.18 g/mol. Its IUPAC name is bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate.

Molecular Properties

Compound Namebis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate
PubChem CID160595342
Molecular FormulaC34H61N3O41S5-8
Molecular Weight1328.18 g/mol
Exact Mass1327.14
IUPAC Namebis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate
SMILESCC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.CC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.O.O.O.O.O=C([O-])C1CNC[C@H](O)C1.O=C([O-])C1C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1OSOO[O-]
InChIInChI=1S/2C8H15NO7S.C6H11NO3.C6H10O12S2.C6H10O8S.4H2O/c2*1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14;8-5-1-4(6(9)10)2-7-3-5;7-3-2(16-20(11,12)13)1-14-5(6(8)9)4(3)15-19-18-17-10;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;;;;/h2*6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14);4-5,7-8H,1-3H2,(H,9,10);2-5,7,10H,1H2,(H,8,9)(H,11,12,13);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);4*1H2/p-8/t2*6?,7?,8-;4?,5-;2?,3-,4+,5?;3-,4?,5?;;;;/m11101..../s1
InChIKeyQHRVHEOLTOUXJO-QALOYOGCSA-F
XLogP-17.11
TPSA771.16 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.18
LogP ≤ 5-17.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate?
The IUPAC name of bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate (CID 160595342) is bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate.
What is the SMILES notation for bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate?
The canonical SMILES for bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate is CC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.CC(=O)NC1COC(COS(=O)(=O)[O-])C[C@H]1O.O.O.O.O.O=C([O-])C1CNC[C@H](O)C1.O=C([O-])C1C[C@@H](O)C(OS(=O)(=O)[O-])CO1.O=C([O-])C1OCC(OS(=O)(=O)[O-])[C@H](O)[C@H]1OSOO[O-].
What is the InChIKey of bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate?
The InChIKey is QHRVHEOLTOUXJO-QALOYOGCSA-F. The full InChI is InChI=1S/2C8H15NO7S.C6H11NO3.C6H10O12S2.C6H10O8S.4H2O/c2*1-5(10)9-7-4-15-6(2-8(7)11)3-16-17(12,13)14;8-5-1-4(6(9)10)2-7-3-5;7-3-2(16-20(11,12)13)1-14-5(6(8)9)4(3)15-19-18-17-10;7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12;;;;/h2*6-8,11H,2-4H2,1H3,(H,9,10)(H,12,13,14);4-5,7-8H,1-3H2,(H,9,10);2-5,7,10H,1H2,(H,8,9)(H,11,12,13);3-5,7H,1-2H2,(H,8,9)(H,10,11,12);4*1H2/p-8/t2*6?,7?,8-;4?,5-;2?,3-,4+,5?;3-,4?,5?;;;;/m11101..../s1.
What are the key properties of bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate?
bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate has a molecular weight of 1328.18 g/mol, XLogP of -17.11, 19 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(4R)-5-acetamido-4-hydroxyoxan-2-yl]methyl sulfate);(3R,4S)-4-hydroxy-3-oxidoperoxysulfanyloxy-5-sulfonatooxyoxane-2-carboxylate;(5R)-5-hydroxypiperidine-3-carboxylate;(4R)-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate;tetrahydrate is sourced from PubChem (CID 160595342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).