4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

C82H144N7O35PS — CID 158853229

About 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid

4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (PubChem CID 158853229) has the molecular formula C82H144N7O35PS and a molecular weight of 1851.11 g/mol. Its IUPAC name is 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
• PubChem CID: 158853229
• Molecular Formula: C82H144N7O35PS
• Molecular Weight: 1851.11 g/mol
• Exact Mass: 1849.92
• IUPAC Name: 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
• SMILES: COP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C82H144N7O35PS/c1-54(93)86-69-75(108)72(105)61(48-90)122-79(69)118-39-20-15-29-57(96)25-10-7-12-27-59(98)33-43-115-51-82(89-67(102)32-14-9-18-36-85-78(111)64(47-68(103)104)126-46-23-6-5-19-42-121-125(112,113)114-4,52-116-44-34-60(99)28-13-8-11-26-58(97)30-16-21-40-119-80-70(87-55(2)94)76(109)73(106)62(49-91)123-80)53-117-45-35-66(101)84-38-24-37-83-65(100)31-17-22-41-120-81-71(88-56(3)95)77(110)74(107)63(50-92)124-81/h61-64,69-77,79-81,90-92,105-110H,5-53H2,1-4H3,(H,83,100)(H,84,101)(H,85,111)(H,86,93)(H,87,94)(H,88,95)(H,89,102)(H,103,104)(H,112,113)
• InChIKey: HIMWVYLSYIOHOT-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 630.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 75
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.11
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid (CID 158853229) is 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is COP(=O)(O)OCCCCCCSC(CC(=O)O)C(=O)NCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

The InChIKey is HIMWVYLSYIOHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H144N7O35PS/c1-54(93)86-69-75(108)72(105)61(48-90)122-79(69)118-39-20-15-29-57(96)25-10-7-12-27-59(98)33-43-115-51-82(89-67(102)32-14-9-18-36-85-78(111)64(47-68(103)104)126-46-23-6-5-19-42-121-125(112,113)114-4,52-116-44-34-60(99)28-13-8-11-26-58(97)30-16-21-40-119-80-70(87-55(2)94)76(109)73(106)62(49-91)123-80)53-117-45-35-66(101)84-38-24-37-83-65(100)31-17-22-41-120-81-71(88-56(3)95)77(110)74(107)63(50-92)124-81/h61-64,69-77,79-81,90-92,105-110H,5-53H2,1-4H3,(H,83,100)(H,84,101)(H,85,111)(H,86,93)(H,87,94)(H,88,95)(H,89,102)(H,103,104)(H,112,113).

What are the key properties of 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid?

4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid has a molecular weight of 1851.11 g/mol, XLogP of -0.17, 75 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid is sourced from PubChem (CID 158853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).