[(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate

C64H113N7O26 — CID 121458956

About [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate

[(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 121458956) has the molecular formula C64H113N7O26 and a molecular weight of 1396.63 g/mol. Its IUPAC name is [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 121458956
• Molecular Formula: C64H113N7O26
• Molecular Weight: 1396.63 g/mol
• Exact Mass: 1395.77
• IUPAC Name: [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1CC(O)[C@H](C)[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)C(O)[C@@H]2C)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)C(O)[C@@H]2N)O1
• InChI: InChI=1S/C64H113N7O26/c1-41-47(75)34-46(35-92-43(3)72)95-61(41)89-28-10-7-16-50(76)66-22-13-25-69-53(79)19-31-86-38-64(6,39-87-32-20-54(80)70-26-14-23-67-51(77)17-8-11-29-90-62-42(2)57(82)58(83)48(96-62)36-93-44(4)73)40-88-33-21-55(81)71-27-15-24-68-52(78)18-9-12-30-91-63-56(65)60(85)59(84)49(97-63)37-94-45(5)74/h41-42,46-49,56-63,75,82-85H,7-40,65H2,1-6H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,81)/t41-,42-,46?,47?,48?,49?,56-,57?,58-,59-,60?,61+,62+,63+,64?/m0/s1
• InChIKey: UVQPYSGGZUFFOS-XSWJVRIZSA-N
• XLogP: -1.70
• TPSA: 463.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.63
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate (CID 121458956) is [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1CC(O)[C@H](C)[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)C(O)[C@@H]2C)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](O)C(O)[C@@H]2N)O1.

What is the InChIKey of [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate?

The InChIKey is UVQPYSGGZUFFOS-XSWJVRIZSA-N. The full InChI is InChI=1S/C64H113N7O26/c1-41-47(75)34-46(35-92-43(3)72)95-61(41)89-28-10-7-16-50(76)66-22-13-25-69-53(79)19-31-86-38-64(6,39-87-32-20-54(80)70-26-14-23-67-51(77)17-8-11-29-90-62-42(2)57(82)58(83)48(96-62)36-93-44(4)73)40-88-33-21-55(81)71-27-15-24-68-52(78)18-9-12-30-91-63-56(65)60(85)59(84)49(97-63)37-94-45(5)74/h41-42,46-49,56-63,75,82-85H,7-40,65H2,1-6H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,81)/t41-,42-,46?,47?,48?,49?,56-,57?,58-,59-,60?,61+,62+,63+,64?/m0/s1.

What are the key properties of [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate?

[(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 1396.63 g/mol, XLogP of -1.70, 51 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,6R)-6-[5-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[3-[3-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-4-hydroxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 121458956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).