(2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate

C17H27NO14S-2 — CID 90712553

About (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate

(2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate (PubChem CID 90712553) has the molecular formula C17H27NO14S-2 and a molecular weight of 501.46 g/mol. Its IUPAC name is (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
• PubChem CID: 90712553
• Molecular Formula: C17H27NO14S-2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.12
• IUPAC Name: (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
• SMILES: CO[C@@H]1OC(CO)[C@H](OSOO[O-])[C@H](O[C@@H]2CC(C(=O)[O-])[C@@H](OC)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C17H29NO14S/c1-6(20)18-10-15(14(30-33-32-31-25)9(5-19)29-17(10)27-3)28-8-4-7(16(23)24)13(26-2)12(22)11(8)21/h7-15,17,19,21-22,25H,4-5H2,1-3H3,(H,18,20)(H,23,24)/p-2/t7?,8-,9?,10?,11?,12-,13-,14+,15-,17-/m1/s1
• InChIKey: RXERWXSGWJSXST-GNJPMUNVSA-L
• XLogP: -4.71
• TPSA: 217.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?

The IUPAC name of (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate (CID 90712553) is (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate.

What is the SMILES notation for (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?

The canonical SMILES for (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate is CO[C@@H]1OC(CO)[C@H](OSOO[O-])[C@H](O[C@@H]2CC(C(=O)[O-])[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?

The InChIKey is RXERWXSGWJSXST-GNJPMUNVSA-L. The full InChI is InChI=1S/C17H29NO14S/c1-6(20)18-10-15(14(30-33-32-31-25)9(5-19)29-17(10)27-3)28-8-4-7(16(23)24)13(26-2)12(22)11(8)21/h7-15,17,19,21-22,25H,4-5H2,1-3H3,(H,18,20)(H,23,24)/p-2/t7?,8-,9?,10?,11?,12-,13-,14+,15-,17-/m1/s1.

What are the key properties of (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?

(2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate has a molecular weight of 501.46 g/mol, XLogP of -4.71, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 90712553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).