N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane

C90H173N6O30P — CID 161341514

About N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane

N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane (PubChem CID 161341514) has the molecular formula C90H173N6O30P and a molecular weight of 1850.36 g/mol. Its IUPAC name is N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane.

Molecular Properties

• Compound Name: N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane
• PubChem CID: 161341514
• Molecular Formula: C90H173N6O30P
• Molecular Weight: 1850.36 g/mol
• Exact Mass: 1849.19
• IUPAC Name: N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane
• SMILES: CC.COCNC(=O)CCCC(=O)NC(COCCC(=O)CCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C81H149N5O26.C7H18NO4P.C2H6/c1-59-72(97)73(98)64(52-87)110-78(59)107-46-34-28-22-18-12-9-15-21-27-33-45-82-68(95)44-51-106-57-81(86-69(96)41-37-40-67(94)83-58-103-4,55-104-49-42-62(92)38-31-25-19-13-7-5-10-16-23-29-35-47-108-79-70(84-60(2)90)76(101)74(99)65(53-88)111-79)56-105-50-43-63(93)39-32-26-20-14-8-6-11-17-24-30-36-48-109-80-71(85-61(3)91)77(102)75(100)66(54-89)112-80;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h59,64-66,70-80,87-89,97-102H,5-58H2,1-4H3,(H,82,95)(H,83,94)(H,84,90)(H,85,91)(H,86,96);2-8H2,1H3,(H,9,10);1-2H3/t59?,64?,65?,66?,70?,71?,72-,73+,74+,75+,76-,77-,78-,79-,80-,81?;;/m1../s1
• InChIKey: VMSOMGKVNIMOAA-ZTLSRVCFSA-N
• XLogP: 7.78
• TPSA: 535.79 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 79
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.36
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane?

The IUPAC name of N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane (CID 161341514) is N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane.

What is the SMILES notation for N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane?

The canonical SMILES for N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane is CC.COCNC(=O)CCCC(=O)NC(COCCC(=O)CCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN.

What is the InChIKey of N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane?

The InChIKey is VMSOMGKVNIMOAA-ZTLSRVCFSA-N. The full InChI is InChI=1S/C81H149N5O26.C7H18NO4P.C2H6/c1-59-72(97)73(98)64(52-87)110-78(59)107-46-34-28-22-18-12-9-15-21-27-33-45-82-68(95)44-51-106-57-81(86-69(96)41-37-40-67(94)83-58-103-4,55-104-49-42-62(92)38-31-25-19-13-7-5-10-16-23-29-35-47-108-79-70(84-60(2)90)76(101)74(99)65(53-88)111-79)56-105-50-43-63(93)39-32-26-20-14-8-6-11-17-24-30-36-48-109-80-71(85-61(3)91)77(102)75(100)66(54-89)112-80;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h59,64-66,70-80,87-89,97-102H,5-58H2,1-4H3,(H,82,95)(H,83,94)(H,84,90)(H,85,91)(H,86,96);2-8H2,1H3,(H,9,10);1-2H3/t59?,64?,65?,66?,70?,71?,72-,73+,74+,75+,76-,77-,78-,79-,80-,81?;;/m1../s1.

What are the key properties of N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane?

N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane has a molecular weight of 1850.36 g/mol, XLogP of 7.78, 79 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]-2-[[16-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxohexadecoxy]methyl]-3-[3-[12-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]propan-2-yl]-N-(methoxymethyl)pentanediamide;6-aminohexyl methyl hydrogen phosphate;ethane is sourced from PubChem (CID 161341514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).