3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C33H56O33S4 — CID 118439779

About 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 118439779) has the molecular formula C33H56O33S4 and a molecular weight of 1109.05 g/mol. Its IUPAC name is 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 118439779
• Molecular Formula: C33H56O33S4
• Molecular Weight: 1109.05 g/mol
• Exact Mass: 1108.16
• IUPAC Name: 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CCCCCCCOC1OC(C(=O)O)C(OC2OC(COS(=O)(=O)O)C(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4C)C(O)C3OS(=O)(=O)O)C(O)C2C)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C33H56O33S4/c1-4-5-6-7-8-9-55-32-24(65-69(49,50)51)19(37)22(26(63-32)28(39)40)62-31-13(3)17(35)21(15(59-31)11-57-68(46,47)48)60-33-25(66-70(52,53)54)20(38)23(27(64-33)29(41)42)61-30-12(2)16(34)18(36)14(58-30)10-56-67(43,44)45/h12-27,30-38H,4-11H2,1-3H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
• InChIKey: KOTIBKFOYNKHBY-UHFFFAOYSA-N
• XLogP: -4.71
• TPSA: 503.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.05
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 118439779) is 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

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

The canonical SMILES for 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is CCCCCCCOC1OC(C(=O)O)C(OC2OC(COS(=O)(=O)O)C(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4C)C(O)C3OS(=O)(=O)O)C(O)C2C)C(O)C1OS(=O)(=O)O.

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

The InChIKey is KOTIBKFOYNKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O33S4/c1-4-5-6-7-8-9-55-32-24(65-69(49,50)51)19(37)22(26(63-32)28(39)40)62-31-13(3)17(35)21(15(59-31)11-57-68(46,47)48)60-33-25(66-70(52,53)54)20(38)23(27(64-33)29(41)42)61-30-12(2)16(34)18(36)14(58-30)10-56-67(43,44)45/h12-27,30-38H,4-11H2,1-3H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54).

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

3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1109.05 g/mol, XLogP of -4.71, 25 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).