(2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C41H61N3O24 — CID 123668739

About (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 123668739) has the molecular formula C41H61N3O24 and a molecular weight of 979.94 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 123668739
• Molecular Formula: C41H61N3O24
• Molecular Weight: 979.94 g/mol
• Exact Mass: 979.36
• IUPAC Name: (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)CCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C41H61N3O24/c1-19(47)42-29-24(50)15-41(40(58)59,68-37(29)31(53)25(51)16-45)63-18-27-32(54)34(56)35(57)39(66-27)67-36-26(17-46)65-38(30(33(36)55)43-20(2)48)62-14-6-5-8-22(49)7-3-4-9-28(52)64-23-12-10-21(11-13-23)44(60)61/h10-13,24-27,29-39,45-46,50-51,53-57H,3-9,14-18H2,1-2H3,(H,42,47)(H,43,48)(H,58,59)/t24-,25?,26?,27?,29-,30?,31?,32+,33-,34+,35?,36-,37?,38-,39+,41-/m1/s1
• InChIKey: LBHJIQVTNMOQMJ-SPIHMLCVSA-N
• XLogP: -4.24
• TPSA: 419.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.94
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 123668739) is (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1[C@H](OCCCCC(=O)CCCCC(=O)Oc2ccc([N+](=O)[O-])cc2)OC(CO)[C@@H](O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)[C@H](O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is LBHJIQVTNMOQMJ-SPIHMLCVSA-N. The full InChI is InChI=1S/C41H61N3O24/c1-19(47)42-29-24(50)15-41(40(58)59,68-37(29)31(53)25(51)16-45)63-18-27-32(54)34(56)35(57)39(66-27)67-36-26(17-46)65-38(30(33(36)55)43-20(2)48)62-14-6-5-8-22(49)7-3-4-9-28(52)64-23-12-10-21(11-13-23)44(60)61/h10-13,24-27,29-39,45-46,50-51,53-57H,3-9,14-18H2,1-2H3,(H,42,47)(H,43,48)(H,58,59)/t24-,25?,26?,27?,29-,30?,31?,32+,33-,34+,35?,36-,37?,38-,39+,41-/m1/s1.

What are the key properties of (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 979.94 g/mol, XLogP of -4.24, 25 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-acetamido-2-[[(3R,4S,6S)-6-[(3S,4R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[10-(4-nitrophenoxy)-5,10-dioxodecoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 123668739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).