(4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C57H86N4O53S3 — CID 16757892

About (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 16757892) has the molecular formula C57H86N4O53S3 and a molecular weight of 1771.49 g/mol. Its IUPAC name is (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 16757892
• Molecular Formula: C57H86N4O53S3
• Molecular Weight: 1771.49 g/mol
• Exact Mass: 1770.33
• IUPAC Name: (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: COC1OC(CO)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(OC6OC(C(=O)O)C(OC7OC(COS(=O)(=O)O)C(OC8OC(C(=O)O)=C[C@H](O)C8OS(=O)(=O)O)C(O)C7NC(C)=O)[C@@H](O)C6O)C(O)C5NC(C)=O)[C@@H](O)C4O)C(O)C3NC(C)=O)[C@@H](O)C2O)C(O)C1NC(C)=O
• InChI: InChI=1S/C57H86N4O53S3/c1-11(64)58-21-25(69)36(17(7-62)100-50(21)96-5)104-54-32(76)29(73)41(44(111-54)48(83)84)109-52-23(60-13(3)66)27(71)38(19(102-52)9-97-115(87,88)89)106-56-34(78)31(75)40(43(113-56)47(81)82)108-51-22(59-12(2)65)26(70)37(18(8-63)101-51)105-55-33(77)30(74)42(45(112-55)49(85)86)110-53-24(61-14(4)67)28(72)39(20(103-53)10-98-116(90,91)92)107-57-35(114-117(93,94)95)15(68)6-16(99-57)46(79)80/h6,15,17-45,50-57,62-63,68-78H,7-10H2,1-5H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)/t15-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,50?,51?,52?,53?,54?,55?,56?,57?/m0/s1
• InChIKey: ZBUXIKIFPRLCTO-SSRXQEAISA-N
• XLogP: -16.22
• TPSA: 867.07 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 46
• Rotatable Bonds: 33
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.49
LogP ≤ 5	-16.22
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 16757892) is (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is COC1OC(CO)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(CO)C(OC6OC(C(=O)O)C(OC7OC(COS(=O)(=O)O)C(OC8OC(C(=O)O)=C[C@H](O)C8OS(=O)(=O)O)C(O)C7NC(C)=O)[C@@H](O)C6O)C(O)C5NC(C)=O)[C@@H](O)C4O)C(O)C3NC(C)=O)[C@@H](O)C2O)C(O)C1NC(C)=O.

What is the InChIKey of (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is ZBUXIKIFPRLCTO-SSRXQEAISA-N. The full InChI is InChI=1S/C57H86N4O53S3/c1-11(64)58-21-25(69)36(17(7-62)100-50(21)96-5)104-54-32(76)29(73)41(44(111-54)48(83)84)109-52-23(60-13(3)66)27(71)38(19(102-52)9-97-115(87,88)89)106-56-34(78)31(75)40(43(113-56)47(81)82)108-51-22(59-12(2)65)26(70)37(18(8-63)101-51)105-55-33(77)30(74)42(45(112-55)49(85)86)110-53-24(61-14(4)67)28(72)39(20(103-53)10-98-116(90,91)92)107-57-35(114-117(93,94)95)15(68)6-16(99-57)46(79)80/h6,15,17-45,50-57,62-63,68-78H,7-10H2,1-5H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)/t15-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,50?,51?,52?,53?,54?,55?,56?,57?/m0/s1.

What are the key properties of (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1771.49 g/mol, XLogP of -16.22, 33 rotatable bonds, 24 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-6-[(4S)-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 16757892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).