(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid

C31H48N2O35S4 — CID 11973025

About (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid (PubChem CID 11973025) has the molecular formula C31H48N2O35S4 and a molecular weight of 1136.97 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
• PubChem CID: 11973025
• Molecular Formula: C31H48N2O35S4
• Molecular Weight: 1136.97 g/mol
• Exact Mass: 1136.09
• IUPAC Name: (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
• SMILES: C=CCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)C4OS(=O)(=O)O)C3NC(C)=O)[C@H](OS(=O)(=O)O)C2OS(=O)(=O)O)C1NC(C)=O
• InChI: InChI=1S/C31H48N2O35S4/c1-4-5-57-28-12(32-8(2)36)17(14(38)10(6-34)58-28)60-31-25(68-72(54,55)56)22(66-70(48,49)50)21(23(64-31)27(43)44)63-29-13(33-9(3)37)18(15(39)11(7-35)59-29)61-30-24(67-71(51,52)53)19(65-69(45,46)47)16(40)20(62-30)26(41)42/h4,10-25,28-31,34-35,38-40H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t10?,11?,12?,13?,14-,15-,16-,17+,18+,19-,20?,21-,22-,23?,24?,25?,28+,29-,30+,31+/m0/s1
• InChIKey: OARPOYRAJQGJHD-DUHCGELDSA-N
• XLogP: -8.76
• TPSA: 562.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.97
LogP ≤ 5	-8.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid (CID 11973025) is (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid is C=CCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)C4OS(=O)(=O)O)C3NC(C)=O)[C@H](OS(=O)(=O)O)C2OS(=O)(=O)O)C1NC(C)=O.

What is the InChIKey of (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?

The InChIKey is OARPOYRAJQGJHD-DUHCGELDSA-N. The full InChI is InChI=1S/C31H48N2O35S4/c1-4-5-57-28-12(32-8(2)36)17(14(38)10(6-34)58-28)60-31-25(68-72(54,55)56)22(66-70(48,49)50)21(23(64-31)27(43)44)63-29-13(33-9(3)37)18(15(39)11(7-35)59-29)61-30-24(67-71(51,52)53)19(65-69(45,46)47)16(40)20(62-30)26(41)42/h4,10-25,28-31,34-35,38-40H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t10?,11?,12?,13?,14-,15-,16-,17+,18+,19-,20?,21-,22-,23?,24?,25?,28+,29-,30+,31+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid has a molecular weight of 1136.97 g/mol, XLogP of -8.76, 23 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3R,4S,6R)-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-carboxy-4,5-disulfooxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 11973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).