N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate

C60H113N5O31 — CID 162217748

About N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate

N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate (PubChem CID 162217748) has the molecular formula C60H113N5O31 and a molecular weight of 1400.57 g/mol. Its IUPAC name is N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate.

Molecular Properties

• Compound Name: N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate
• PubChem CID: 162217748
• Molecular Formula: C60H113N5O31
• Molecular Weight: 1400.57 g/mol
• Exact Mass: 1399.74
• IUPAC Name: N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate
• SMILES: CCC(=O)OC(O)CC.CCCCCC(=O)NC1[C@H](OC)OC(COCCO)[C@H](O[C@@H]2OC(COCCO)[C@H](O[C@@H]3OC(COCCO)[C@H](C)[C@@H](O)C3N)C(O)C2NC(C)=O)[C@H]1O.CO[C@@H]1OC(COCCO)[C@H](O[C@@H]2OC(COCCO)[C@H](C)[C@@H](O)C2N)[C@@H](O)C1NC(C)=O
• InChI: InChI=1S/C34H63N3O17.C20H38N2O11.C6H12O3/c1-5-6-7-8-23(42)37-25-28(44)31(21(16-48-13-10-39)51-33(25)46-4)54-34-26(36-19(3)41)29(45)30(22(52-34)17-49-14-11-40)53-32-24(35)27(43)18(2)20(50-32)15-47-12-9-38;1-10-12(8-29-6-4-23)31-19(14(21)16(10)26)33-18-13(9-30-7-5-24)32-20(28-3)15(17(18)27)22-11(2)25;1-3-5(7)9-6(8)4-2/h18,20-22,24-34,38-40,43-45H,5-17,35H2,1-4H3,(H,36,41)(H,37,42);10,12-20,23-24,26-27H,4-9,21H2,1-3H3,(H,22,25);5,7H,3-4H2,1-2H3/t18-,20?,21?,22?,24?,25?,26?,27+,28-,29?,30-,31-,32-,33+,34-;10-,12?,13?,14?,15?,16+,17-,18-,19-,20+;/m00./s1
• InChIKey: ZTRUTJJOTXFIMD-KOEMMEPMSA-N
• XLogP: -6.44
• TPSA: 526.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.57
LogP ≤ 5	-6.44
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate?

The IUPAC name of N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate (CID 162217748) is N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate.

What is the SMILES notation for N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate?

The canonical SMILES for N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate is CCC(=O)OC(O)CC.CCCCCC(=O)NC1[C@H](OC)OC(COCCO)[C@H](O[C@@H]2OC(COCCO)[C@H](O[C@@H]3OC(COCCO)[C@H](C)[C@@H](O)C3N)C(O)C2NC(C)=O)[C@H]1O.CO[C@@H]1OC(COCCO)[C@H](O[C@@H]2OC(COCCO)[C@H](C)[C@@H](O)C2N)[C@@H](O)C1NC(C)=O.

What is the InChIKey of N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate?

The InChIKey is ZTRUTJJOTXFIMD-KOEMMEPMSA-N. The full InChI is InChI=1S/C34H63N3O17.C20H38N2O11.C6H12O3/c1-5-6-7-8-23(42)37-25-28(44)31(21(16-48-13-10-39)51-33(25)46-4)54-34-26(36-19(3)41)29(45)30(22(52-34)17-49-14-11-40)53-32-24(35)27(43)18(2)20(50-32)15-47-12-9-38;1-10-12(8-29-6-4-23)31-19(14(21)16(10)26)33-18-13(9-30-7-5-24)32-20(28-3)15(17(18)27)22-11(2)25;1-3-5(7)9-6(8)4-2/h18,20-22,24-34,38-40,43-45H,5-17,35H2,1-4H3,(H,36,41)(H,37,42);10,12-20,23-24,26-27H,4-9,21H2,1-3H3,(H,22,25);5,7H,3-4H2,1-2H3/t18-,20?,21?,22?,24?,25?,26?,27+,28-,29?,30-,31-,32-,33+,34-;10-,12?,13?,14?,15?,16+,17-,18-,19-,20+;/m00./s1.

What are the key properties of N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate?

N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate has a molecular weight of 1400.57 g/mol, XLogP of -6.44, 38 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S,5R)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]hexanamide;N-[(2R,4S,5R)-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(2-hydroxyethoxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(2-hydroxyethoxymethyl)-2-methoxyoxan-3-yl]acetamide;1-hydroxypropyl propanoate is sourced from PubChem (CID 162217748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).