6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C40H70N2O36S5 — CID 161068726

About 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 161068726) has the molecular formula C40H70N2O36S5 and a molecular weight of 1315.31 g/mol. Its IUPAC name is 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 161068726
• Molecular Formula: C40H70N2O36S5
• Molecular Weight: 1315.31 g/mol
• Exact Mass: 1314.23
• IUPAC Name: 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CCCCCCCC(=O)CCCCCCCOC1OC(C(=O)O)C(OC2OC(COS(=O)(=O)O)C(OC3OC(C(=O)O)C(OC4OC(CC)C(O)C(O)C4NS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C(O)C2NS(=O)(=O)O)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C40H70N2O36S5/c1-3-5-6-8-11-14-18(43)15-12-9-7-10-13-16-68-39-31(77-82(62,63)64)26(47)29(33(75-39)35(49)50)74-38-22(42-80(56,57)58)25(46)28(20(71-38)17-69-81(59,60)61)72-40-32(78-83(65,66)67)27(48)30(34(76-40)36(51)52)73-37-21(41-79(53,54)55)24(45)23(44)19(4-2)70-37/h19-34,37-42,44-48H,3-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
• InChIKey: VLKNNNPGNGDRQH-UHFFFAOYSA-N
• XLogP: -4.57
• TPSA: 590.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.31
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	14
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-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 161068726) is 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is CCCCCCCC(=O)CCCCCCCOC1OC(C(=O)O)C(OC2OC(COS(=O)(=O)O)C(OC3OC(C(=O)O)C(OC4OC(CC)C(O)C(O)C4NS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C(O)C2NS(=O)(=O)O)C(O)C1OS(=O)(=O)O.

What is the InChIKey of 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is VLKNNNPGNGDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2O36S5/c1-3-5-6-8-11-14-18(43)15-12-9-7-10-13-16-68-39-31(77-82(62,63)64)26(47)29(33(75-39)35(49)50)74-38-22(42-80(56,57)58)25(46)28(20(71-38)17-69-81(59,60)61)72-40-32(78-83(65,66)67)27(48)30(34(76-40)36(51)52)73-37-21(41-79(53,54)55)24(45)23(44)19(4-2)70-37/h19-34,37-42,44-48H,3-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67).

What are the key properties of 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1315.31 g/mol, XLogP of -4.57, 35 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-carboxy-4-hydroxy-6-(8-oxopentadecoxy)-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 161068726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).