6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate

C40H55N2O48S6-9 — CID 58645417

About 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate

6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 58645417) has the molecular formula C40H55N2O48S6-9 and a molecular weight of 1524.25 g/mol. Its IUPAC name is 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

• Compound Name: 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate
• PubChem CID: 58645417
• Molecular Formula: C40H55N2O48S6-9
• Molecular Weight: 1524.25 g/mol
• Exact Mass: 1523.03
• IUPAC Name: 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate
• SMILES: COC1OC(COS(=O)(=O)[O-])C(OC2OC3C(C(=O)[O-])C(OC4OC(COS(=O)(=O)[O-])C(OC5OC(C(=O)[O-])C(OC6OC(COS(=O)(=O)[O-])C(OC7OC(C(=O)[O-])C(OC)C(O)C7O)C(O)C6C)C(O)C5O)C(OSOO[O-])C4NS(=O)(=O)[O-])C3C2O)C(O)C1NS(=O)(=O)[O-]
• InChI: InChI=1S/C40H64N2O48S6/c1-7-15(43)22(80-39-20(48)18(46)28(72-2)30(86-39)33(52)53)8(4-74-94(63,64)65)77-35(7)85-29-19(47)21(49)40(87-31(29)34(54)55)82-24-10(6-76-96(69,70)71)79-37(14(42-93(60,61)62)27(24)88-91-90-89-56)83-25-11-16(44)38(84-26(11)12(25)32(50)51)81-23-9(5-75-95(66,67)68)78-36(73-3)13(17(23)45)41-92(57,58)59/h7-31,35-49,56H,4-6H2,1-3H3,(H,50,51)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/p-9
• InChIKey: USBDRGXETUHRGK-UHFFFAOYSA-E
• XLogP: -17.98
• TPSA: 770.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 49
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.25
LogP ≤ 5	-17.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	49

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate?

The IUPAC name of 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate (CID 58645417) is 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate.

What is the SMILES notation for 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate?

The canonical SMILES for 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate is COC1OC(COS(=O)(=O)[O-])C(OC2OC3C(C(=O)[O-])C(OC4OC(COS(=O)(=O)[O-])C(OC5OC(C(=O)[O-])C(OC6OC(COS(=O)(=O)[O-])C(OC7OC(C(=O)[O-])C(OC)C(O)C7O)C(O)C6C)C(O)C5O)C(OSOO[O-])C4NS(=O)(=O)[O-])C3C2O)C(O)C1NS(=O)(=O)[O-].

What is the InChIKey of 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate?

The InChIKey is USBDRGXETUHRGK-UHFFFAOYSA-E. The full InChI is InChI=1S/C40H64N2O48S6/c1-7-15(43)22(80-39-20(48)18(46)28(72-2)30(86-39)33(52)53)8(4-74-94(63,64)65)77-35(7)85-29-19(47)21(49)40(87-31(29)34(54)55)82-24-10(6-76-96(69,70)71)79-37(14(42-93(60,61)62)27(24)88-91-90-89-56)83-25-11-16(44)38(84-26(11)12(25)32(50)51)81-23-9(5-75-95(66,67)68)78-36(73-3)13(17(23)45)41-92(57,58)59/h7-31,35-49,56H,4-6H2,1-3H3,(H,50,51)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/p-9.

What are the key properties of 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate?

6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 1524.25 g/mol, XLogP of -17.98, 32 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[6-carboxylato-5-[5-(6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4-hydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-oxidoperoxysulfanyloxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-oxabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 58645417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).