N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide

C90H153N9O34 — CID 161255484

About N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide

N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide (PubChem CID 161255484) has the molecular formula C90H153N9O34 and a molecular weight of 1905.24 g/mol. Its IUPAC name is N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide.

Molecular Properties

• Compound Name: N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide
• PubChem CID: 161255484
• Molecular Formula: C90H153N9O34
• Molecular Weight: 1905.24 g/mol
• Exact Mass: 1904.05
• IUPAC Name: N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide
• SMILES: C=C(CCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NCCCCCCO[C@@H]1[C@H](O)[C@@H](COC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C90H153N9O34/c1-56(2)129-52-69-79(116)83(85(130-69)99-48-57(3)84(120)97-89(99)121)125-41-21-9-8-18-38-91-58(4)26-25-34-72(112)98-90(53-122-45-35-64(108)28-12-10-11-27-62(106)31-15-22-42-126-86-73(94-59(5)103)80(117)76(113)66(49-100)131-86,54-123-46-36-65(109)30-14-20-39-92-70(110)33-17-24-44-128-88-75(96-61(7)105)82(119)78(115)68(51-102)133-88)55-124-47-37-71(111)93-40-19-13-29-63(107)32-16-23-43-127-87-74(95-60(6)104)81(118)77(114)67(50-101)132-87/h48,56,66-69,73-83,85-88,91,100-102,113-119H,4,8-47,49-55H2,1-3,5-7H3,(H,92,110)(H,93,111)(H,94,103)(H,95,104)(H,96,105)(H,98,112)(H,97,120,121)/t66?,67?,68?,69-,73?,74?,75?,76+,77+,78+,79-,80-,81-,82-,83-,85-,86-,87-,88-,90?/m1/s1
• InChIKey: VBVVLJWOESWSJS-VBOAFEAESA-N
• XLogP: -0.99
• TPSA: 622.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 73
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.24
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide?

The IUPAC name of N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide (CID 161255484) is N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide.

What is the SMILES notation for N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide?

The canonical SMILES for N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide is C=C(CCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)NCCCCCCO[C@@H]1[C@H](O)[C@@H](COC(C)C)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide?

The InChIKey is VBVVLJWOESWSJS-VBOAFEAESA-N. The full InChI is InChI=1S/C90H153N9O34/c1-56(2)129-52-69-79(116)83(85(130-69)99-48-57(3)84(120)97-89(99)121)125-41-21-9-8-18-38-91-58(4)26-25-34-72(112)98-90(53-122-45-35-64(108)28-12-10-11-27-62(106)31-15-22-42-126-86-73(94-59(5)103)80(117)76(113)66(49-100)131-86,54-123-46-36-65(109)30-14-20-39-92-70(110)33-17-24-44-128-88-75(96-61(7)105)82(119)78(115)68(51-102)133-88)55-124-47-37-71(111)93-40-19-13-29-63(107)32-16-23-43-127-87-74(95-60(6)104)81(118)77(114)67(50-101)132-87/h48,56,66-69,73-83,85-88,91,100-102,113-119H,4,8-47,49-55H2,1-3,5-7H3,(H,92,110)(H,93,111)(H,94,103)(H,95,104)(H,96,105)(H,98,112)(H,97,120,121)/t66?,67?,68?,69-,73?,74?,75?,76+,77+,78+,79-,80-,81-,82-,83-,85-,86-,87-,88-,90?/m1/s1.

What are the key properties of N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide?

N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide has a molecular weight of 1905.24 g/mol, XLogP of -0.99, 73 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[[9-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]methyl]-3-[7-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-3-oxoheptoxy]propan-2-yl]-5-[6-[(2R,3R,4R,5R)-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-(propan-2-yloxymethyl)oxolan-3-yl]oxyhexylamino]hex-5-enamide is sourced from PubChem (CID 161255484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).