N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide

C81H143N9O30 — CID 159859555

About N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide

N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide (PubChem CID 159859555) has the molecular formula C81H143N9O30 and a molecular weight of 1723.07 g/mol. Its IUPAC name is N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide.

Molecular Properties

• Compound Name: N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide
• PubChem CID: 159859555
• Molecular Formula: C81H143N9O30
• Molecular Weight: 1723.07 g/mol
• Exact Mass: 1721.99
• IUPAC Name: N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide
• SMILES: CC[C@@H]1CC(O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C81H143N9O30/c1-5-56-45-59(99)46-90(56)68(105)31-16-11-9-7-6-8-10-15-30-67(104)89-81(50-112-42-32-58(98)26-14-12-13-25-57(97)27-17-20-39-115-78-69(86-53(2)94)75(109)72(106)60(47-91)118-78,51-113-43-33-65(102)84-37-23-35-82-63(100)28-18-21-40-116-79-70(87-54(3)95)76(110)73(107)61(48-92)119-79)52-114-44-34-66(103)85-38-24-36-83-64(101)29-19-22-41-117-80-71(88-55(4)96)77(111)74(108)62(49-93)120-80/h56,59-62,69-80,91-93,99,106-111H,5-52H2,1-4H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104)/t56-,59?,60-,61-,62-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79-,80?,81?/m1/s1
• InChIKey: IYZLVXACZPKNRK-VODZSQRRSA-N
• XLogP: -1.94
• TPSA: 572.62 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 66
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.07
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

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,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide?

The IUPAC name of N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide (CID 159859555) is N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide.

What is the SMILES notation for N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide?

The canonical SMILES for N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide is CC[C@@H]1CC(O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide?

The InChIKey is IYZLVXACZPKNRK-VODZSQRRSA-N. The full InChI is InChI=1S/C81H143N9O30/c1-5-56-45-59(99)46-90(56)68(105)31-16-11-9-7-6-8-10-15-30-67(104)89-81(50-112-42-32-58(98)26-14-12-13-25-57(97)27-17-20-39-115-78-69(86-53(2)94)75(109)72(106)60(47-91)118-78,51-113-43-33-65(102)84-37-23-35-82-63(100)28-18-21-40-116-79-70(87-54(3)95)76(110)73(107)61(48-92)119-79)52-114-44-34-66(103)85-38-24-36-83-64(101)29-19-22-41-117-80-71(88-55(4)96)77(111)74(108)62(49-93)120-80/h56,59-62,69-80,91-93,99,106-111H,5-52H2,1-4H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,94)(H,87,95)(H,88,96)(H,89,104)/t56-,59?,60-,61-,62-,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79-,80?,81?/m1/s1.

What are the key properties of N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide?

N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide has a molecular weight of 1723.07 g/mol, XLogP of -1.94, 66 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[13-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-3-[3-[3-[5-[(4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-12-oxododecanamide is sourced from PubChem (CID 159859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).