[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate

C110H182N12O42 — CID 158940527

About [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate (PubChem CID 158940527) has the molecular formula C110H182N12O42 and a molecular weight of 2344.71 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate
• PubChem CID: 158940527
• Molecular Formula: C110H182N12O42
• Molecular Weight: 2344.71 g/mol
• Exact Mass: 2343.25
• IUPAC Name: [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1C(CCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCCC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCCC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)CC(=O)CCCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)N[C@H]1C(CCCCCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C89H146N10O34.C21H36N2O8/c1-55(100)97-80-68(131-71(49-122-58(4)103)83(125-61(7)106)86(80)128-64(10)109)29-18-13-21-32-74(113)91-39-25-42-94-77(116)35-45-119-52-89(48-67(112)28-17-16-24-38-90,53-120-46-36-78(117)95-43-26-40-92-75(114)33-22-14-19-30-69-81(98-56(2)101)87(129-65(11)110)84(126-62(8)107)72(132-69)50-123-59(5)104)54-121-47-37-79(118)96-44-27-41-93-76(115)34-23-15-20-31-70-82(99-57(3)102)88(130-66(12)111)85(127-63(9)108)73(133-70)51-124-60(6)105;1-13(24)23-19-17(10-8-6-5-7-9-11-22)31-18(12-28-14(2)25)20(29-15(3)26)21(19)30-16(4)27/h68-73,80-88H,13-54,90H2,1-12H3,(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,97,100)(H,98,101)(H,99,102);17-21H,5-12,22H2,1-4H3,(H,23,24)/t68?,69?,70?,71-,72-,73-,80+,81+,82+,83+,84+,85+,86-,87-,88-,89?;17?,18-,19+,20+,21-/m11/s1
• InChIKey: JKEMOORQEVNOHO-FOZKMIMKSA-N
• XLogP: 2.47
• TPSA: 740.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 79
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2344.71
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

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 [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate (CID 158940527) is [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(CCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCCC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCCC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)CC(=O)CCCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)N[C@H]1C(CCCCCCCN)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate?

The InChIKey is JKEMOORQEVNOHO-FOZKMIMKSA-N. The full InChI is InChI=1S/C89H146N10O34.C21H36N2O8/c1-55(100)97-80-68(131-71(49-122-58(4)103)83(125-61(7)106)86(80)128-64(10)109)29-18-13-21-32-74(113)91-39-25-42-94-77(116)35-45-119-52-89(48-67(112)28-17-16-24-38-90,53-120-46-36-78(117)95-43-26-40-92-75(114)33-22-14-19-30-69-81(98-56(2)101)87(129-65(11)110)84(126-62(8)107)72(132-69)50-123-59(5)104)54-121-47-37-79(118)96-44-27-41-93-76(115)34-23-15-20-31-70-82(99-57(3)102)88(130-66(12)111)85(127-63(9)108)73(133-70)51-124-60(6)105;1-13(24)23-19-17(10-8-6-5-7-9-11-22)31-18(12-28-14(2)25)20(29-15(3)26)21(19)30-16(4)27/h68-73,80-88H,13-54,90H2,1-12H3,(H,91,113)(H,92,114)(H,93,115)(H,94,116)(H,95,117)(H,96,118)(H,97,100)(H,98,101)(H,99,102);17-21H,5-12,22H2,1-4H3,(H,23,24)/t68?,69?,70?,71-,72-,73-,80+,81+,82+,83+,84+,85+,86-,87-,88-,89?;17?,18-,19+,20+,21-/m11/s1.

What are the key properties of [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate has a molecular weight of 2344.71 g/mol, XLogP of 2.47, 79 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 158940527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).