6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C33H56N2O35S4 — CID 118439248

About 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118439248) has the molecular formula C33H56N2O35S4 and a molecular weight of 1169.06 g/mol. Its IUPAC name is 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 118439248
• Molecular Formula: C33H56N2O35S4
• Molecular Weight: 1169.06 g/mol
• Exact Mass: 1168.15
• IUPAC Name: 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: O=C(CCO)NCCCCCCOC1OC(C(=O)O)C(OC2CC(O)C(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4NS(=O)(=O)O)C(O)C3O)C(COS(=O)(=O)O)O2)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C33H56N2O35S4/c36-7-5-15(38)34-6-3-1-2-4-8-60-33-26(70-74(57,58)59)22(43)25(28(69-33)30(46)47)65-16-9-12(37)23(14(63-16)11-62-73(54,55)56)66-32-21(42)20(41)24(27(68-32)29(44)45)67-31-17(35-71(48,49)50)19(40)18(39)13(64-31)10-61-72(51,52)53/h12-14,16-28,31-33,35-37,39-43H,1-11H2,(H,34,38)(H,44,45)(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
• InChIKey: NAGHWFHOUOZHLR-UHFFFAOYSA-N
• XLogP: -8.57
• TPSA: 576.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.06
LogP ≤ 5	-8.57
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 118439248) is 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is O=C(CCO)NCCCCCCOC1OC(C(=O)O)C(OC2CC(O)C(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4NS(=O)(=O)O)C(O)C3O)C(COS(=O)(=O)O)O2)C(O)C1OS(=O)(=O)O.

What is the InChIKey of 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NAGHWFHOUOZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O35S4/c36-7-5-15(38)34-6-3-1-2-4-8-60-33-26(70-74(57,58)59)22(43)25(28(69-33)30(46)47)65-16-9-12(37)23(14(63-16)11-62-73(54,55)56)66-32-21(42)20(41)24(27(68-32)29(44)45)67-31-17(35-71(48,49)50)19(40)18(39)13(64-31)10-61-72(51,52)53/h12-14,16-28,31-33,35-37,39-43H,1-11H2,(H,34,38)(H,44,45)(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59).

What are the key properties of 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1169.06 g/mol, XLogP of -8.57, 28 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-carboxy-4-hydroxy-6-[6-(3-hydroxypropanoylamino)hexoxy]-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).