(3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid

C55H79N3O48S3 — CID 121445323

About (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 121445323) has the molecular formula C55H79N3O48S3 and a molecular weight of 1646.41 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 121445323
• Molecular Formula: C55H79N3O48S3
• Molecular Weight: 1646.41 g/mol
• Exact Mass: 1645.30
• IUPAC Name: (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@@H](O[C@H]4C(C(=O)O)O[C@@H](O[C@@H]5C(COS(=O)(=O)O)O[C@@H](O)C(NC(C)=O)[C@H]5O)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@H]([C@@H]3C(C(=O)O)O[C@@H](Oc4ccc(C)cc4)C(O)[C@H]3O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C55H79N3O48S3/c1-12-5-7-16(8-6-12)94-52-32(69)25(62)20(39(101-52)45(73)74)21-26(63)33(70)53(102-40(21)46(75)76)99-37-18(10-92-108(85,86)87)96-50(23(28(37)65)57-14(3)60)104-42-31(68)35(72)55(106-44(42)48(79)80)100-38-19(11-93-109(88,89)90)97-51(24(29(38)66)58-15(4)61)103-41-30(67)34(71)54(105-43(41)47(77)78)98-36-17(9-91-107(82,83)84)95-49(81)22(27(36)64)56-13(2)59/h5-8,17-44,49-55,62-72,81H,9-11H2,1-4H3,(H,56,59)(H,57,60)(H,58,61)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t17?,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?,49+,50-,51-,52+,53+,54+,55+/m0/s1
• InChIKey: UXYHOEVGOAMGQZ-RIONSWBWSA-N
• XLogP: -13.12
• TPSA: 790.05 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.41
LogP ≤ 5	-13.12
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 121445323) is (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)NC1[C@H](O[C@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(COS(=O)(=O)O)O[C@@H](O[C@H]4C(C(=O)O)O[C@@H](O[C@@H]5C(COS(=O)(=O)O)O[C@@H](O)C(NC(C)=O)[C@H]5O)C(O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@H]2O)OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@H]([C@@H]3C(C(=O)O)O[C@@H](Oc4ccc(C)cc4)C(O)[C@H]3O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is UXYHOEVGOAMGQZ-RIONSWBWSA-N. The full InChI is InChI=1S/C55H79N3O48S3/c1-12-5-7-16(8-6-12)94-52-32(69)25(62)20(39(101-52)45(73)74)21-26(63)33(70)53(102-40(21)46(75)76)99-37-18(10-92-108(85,86)87)96-50(23(28(37)65)57-14(3)60)104-42-31(68)35(72)55(106-44(42)48(79)80)100-38-19(11-93-109(88,89)90)97-51(24(29(38)66)58-15(4)61)103-41-30(67)34(71)54(105-43(41)47(77)78)98-36-17(9-91-107(82,83)84)95-49(81)22(27(36)64)56-13(2)59/h5-8,17-44,49-55,62-72,81H,9-11H2,1-4H3,(H,56,59)(H,57,60)(H,58,61)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t17?,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?,49+,50-,51-,52+,53+,54+,55+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1646.41 g/mol, XLogP of -13.12, 29 rotatable bonds, 22 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6S)-5-acetamido-6-[(3R,4R,6R)-6-[(3S,4R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-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-(sulfooxymethyl)oxan-3-yl]oxy-3-[(3S,4S,6S)-2-carboxy-4,5-dihydroxy-6-(4-methylphenoxy)oxan-3-yl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121445323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).