(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C31H44N2O29S2-4 — CID 11973022

About (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 11973022) has the molecular formula C31H44N2O29S2-4 and a molecular weight of 972.81 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 11973022
• Molecular Formula: C31H44N2O29S2-4
• Molecular Weight: 972.81 g/mol
• Exact Mass: 972.15
• IUPAC Name: (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: C=CCO[C@@H]1OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@@H]3OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)C1NC(C)=O
• InChI: InChI=1S/C31H48N2O29S2/c1-4-5-53-28-12(32-8(2)36)21(19(10(6-34)54-28)61-63(47,48)49)56-31-18(42)16(40)23(25(60-31)27(45)46)58-29-13(33-9(3)37)22(20(11(7-35)55-29)62-64(50,51)52)57-30-17(41)14(38)15(39)24(59-30)26(43)44/h4,10-25,28-31,34-35,38-42H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-4/t10?,11?,12?,13?,14-,15-,16+,17?,18?,19-,20-,21+,22+,23-,24?,25?,28+,29-,30+,31+/m0/s1
• InChIKey: ODKVQXBSPCIDSU-NRCSXSTISA-J
• XLogP: -11.77
• TPSA: 486.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.81
LogP ≤ 5	-11.77
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 11973022) is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is C=CCO[C@@H]1OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@@H]3OC(CO)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O)[C@H](O)C4O)C3NC(C)=O)[C@H](O)C2O)C1NC(C)=O.

What is the InChIKey of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is ODKVQXBSPCIDSU-NRCSXSTISA-J. The full InChI is InChI=1S/C31H48N2O29S2/c1-4-5-53-28-12(32-8(2)36)21(19(10(6-34)54-28)61-63(47,48)49)56-31-18(42)16(40)23(25(60-31)27(45)46)58-29-13(33-9(3)37)22(20(11(7-35)55-29)62-64(50,51)52)57-30-17(41)14(38)15(39)24(59-30)26(43)44/h4,10-25,28-31,34-35,38-42H,1,5-7H2,2-3H3,(H,32,36)(H,33,37)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)/p-4/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 (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 972.81 g/mol, XLogP of -11.77, 19 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-prop-2-enoxy-3-sulfonatooxyoxan-4-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 11973022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).