2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C36H55N3O53S8 — CID 165386821

About 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 165386821) has the molecular formula C36H55N3O53S8 and a molecular weight of 1634.34 g/mol. Its IUPAC name is 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 165386821
• Molecular Formula: C36H55N3O53S8
• Molecular Weight: 1634.34 g/mol
• Exact Mass: 1632.95
• IUPAC Name: 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(C(=O)O)OC(OC6C7COC(O7)C(NS(=O)(=O)O)C6O)C(OS(=O)(=O)O)C5O)C(NS(=O)(=O)O)C4O)C(OS(=O)(=O)O)C3O)C(NS(=O)(=O)O)C2O)O1
• InChI: InChI=1S/C36H55N3O53S8/c40-5-1-6(28(46)47)79-34(18(5)90-98(67,68)69)83-20-8(3-77-96(61,62)63)81-32(11(14(20)42)38-94(55,56)57)86-23-17(45)25(92-100(73,74)75)36(89-27(23)30(50)51)85-21-9(4-78-97(64,65)66)82-33(12(15(21)43)39-95(58,59)60)87-22-16(44)24(91-99(70,71)72)35(88-26(22)29(48)49)84-19-7-2-76-31(80-7)10(13(19)41)37-93(52,53)54/h1,5,7-27,31-45H,2-4H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)
• InChIKey: VSQWNAYTEYZPFM-UHFFFAOYSA-N
• XLogP: -14.29
• TPSA: 861.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.34
LogP ≤ 5	-14.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 165386821) is 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=CC(O)C(OS(=O)(=O)O)C(OC2C(COS(=O)(=O)O)OC(OC3C(C(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(C(=O)O)OC(OC6C7COC(O7)C(NS(=O)(=O)O)C6O)C(OS(=O)(=O)O)C5O)C(NS(=O)(=O)O)C4O)C(OS(=O)(=O)O)C3O)C(NS(=O)(=O)O)C2O)O1.

What is the InChIKey of 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is VSQWNAYTEYZPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O53S8/c40-5-1-6(28(46)47)79-34(18(5)90-98(67,68)69)83-20-8(3-77-96(61,62)63)81-32(11(14(20)42)38-94(55,56)57)86-23-17(45)25(92-100(73,74)75)36(89-27(23)30(50)51)85-21-9(4-78-97(64,65)66)82-33(12(15(21)43)39-95(58,59)60)87-22-16(44)24(91-99(70,71)72)35(88-26(22)29(48)49)84-19-7-2-76-31(80-7)10(13(19)41)37-93(52,53)54/h1,5,7-27,31-45H,2-4H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75).

What are the key properties of 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1634.34 g/mol, XLogP of -14.29, 31 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-carboxy-6-[6-[2-carboxy-4-hydroxy-6-[[3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 165386821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).