(3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid

C21H39NO24S3 — CID 89004036

About (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid

(3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid (PubChem CID 89004036) has the molecular formula C21H39NO24S3 and a molecular weight of 785.73 g/mol. Its IUPAC name is (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid
• PubChem CID: 89004036
• Molecular Formula: C21H39NO24S3
• Molecular Weight: 785.73 g/mol
• Exact Mass: 785.10
• IUPAC Name: (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid
• SMILES: CCC(O)[C@H](O)[C@H](O)C(O)COC[C@@H]1OC(C(=O)O)[C@H](O[C@@H]2OC(COSOOO)[C@H](OC)[C@@H](O)C2NS(=O)(=O)O)[C@@H](O)C1OS(=O)(=O)O
• InChI: InChI=1S/C21H39NO24S3/c1-3-7(23)12(25)13(26)8(24)4-39-5-9-17(44-49(35,36)37)15(28)18(19(41-9)20(29)30)43-21-11(22-48(32,33)34)14(27)16(38-2)10(42-21)6-40-47-46-45-31/h7-19,21-28,31H,3-6H2,1-2H3,(H,29,30)(H,32,33,34)(H,35,36,37)/t7?,8?,9-,10?,11?,12-,13+,14-,15-,16-,17?,18+,19?,21-/m0/s1
• InChIKey: QJYTZSXIEXTFCJ-JUIGHGKTSA-N
• XLogP: -5.49
• TPSA: 382.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.73
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid?

The IUPAC name of (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid (CID 89004036) is (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid?

The canonical SMILES for (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid is CCC(O)[C@H](O)[C@H](O)C(O)COC[C@@H]1OC(C(=O)O)[C@H](O[C@@H]2OC(COSOOO)[C@H](OC)[C@@H](O)C2NS(=O)(=O)O)[C@@H](O)C1OS(=O)(=O)O.

What is the InChIKey of (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid?

The InChIKey is QJYTZSXIEXTFCJ-JUIGHGKTSA-N. The full InChI is InChI=1S/C21H39NO24S3/c1-3-7(23)12(25)13(26)8(24)4-39-5-9-17(44-49(35,36)37)15(28)18(19(41-9)20(29)30)43-21-11(22-48(32,33)34)14(27)16(38-2)10(42-21)6-40-47-46-45-31/h7-19,21-28,31H,3-6H2,1-2H3,(H,29,30)(H,32,33,34)(H,35,36,37)/t7?,8?,9-,10?,11?,12-,13+,14-,15-,16-,17?,18+,19?,21-/m0/s1.

What are the key properties of (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid?

(3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid has a molecular weight of 785.73 g/mol, XLogP of -5.49, 21 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S)-4-hydroxy-3-[(2S,4S,5R)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(trioxidanylsulfanyloxymethyl)oxan-2-yl]oxy-5-sulfooxy-6-[[(3R,4S)-2,3,4,5-tetrahydroxyheptoxy]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 89004036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).