5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide

C81H145N10O33P — CID 165072430

About 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide

5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide (PubChem CID 165072430) has the molecular formula C81H145N10O33P and a molecular weight of 1818.06 g/mol. Its IUPAC name is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide
• PubChem CID: 165072430
• Molecular Formula: C81H145N10O33P
• Molecular Weight: 1818.06 g/mol
• Exact Mass: 1816.97
• IUPAC Name: 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide
• SMILES: COP(C)(=O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=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/C81H145N10O33P/c1-53(95)88-69-75(110)72(107)59(46-92)122-78(69)118-37-17-14-24-62(100)82-31-20-34-85-65(103)28-40-115-50-81(44-57(98)23-12-10-8-6-7-9-11-13-27-68(106)91-45-58(99)43-56(91)49-121-125(5,113)114-4,51-116-41-29-66(104)86-35-21-32-83-63(101)25-15-18-38-119-79-70(89-54(2)96)76(111)73(108)60(47-93)123-79)52-117-42-30-67(105)87-36-22-33-84-64(102)26-16-19-39-120-80-71(90-55(3)97)77(112)74(109)61(48-94)124-80/h56,58-61,69-80,92-94,99,107-112H,6-52H2,1-5H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,105)(H,88,95)(H,89,96)(H,90,97)/t56-,58+,59?,60?,61?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,125?/m0/s1
• InChIKey: SZKMBEHOPPDCLV-ZRZPNCSUSA-N
• XLogP: -3.24
• TPSA: 620.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 68
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.06
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide?

The IUPAC name of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide (CID 165072430) is 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide.

What is the SMILES notation for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide?

The canonical SMILES for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide is COP(C)(=O)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=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 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide?

The InChIKey is SZKMBEHOPPDCLV-ZRZPNCSUSA-N. The full InChI is InChI=1S/C81H145N10O33P/c1-53(95)88-69-75(110)72(107)59(46-92)122-78(69)118-37-17-14-24-62(100)82-31-20-34-85-65(103)28-40-115-50-81(44-57(98)23-12-10-8-6-7-9-11-13-27-68(106)91-45-58(99)43-56(91)49-121-125(5,113)114-4,51-116-41-29-66(104)86-35-21-32-83-63(101)25-15-18-38-119-79-70(89-54(2)96)76(111)73(108)60(47-93)123-79)52-117-42-30-67(105)87-36-22-33-84-64(102)26-16-19-39-120-80-71(90-55(3)97)77(112)74(109)61(48-94)124-80/h56,58-61,69-80,92-94,99,107-112H,6-52H2,1-5H3,(H,82,100)(H,83,101)(H,84,102)(H,85,103)(H,86,104)(H,87,105)(H,88,95)(H,89,96)(H,90,97)/t56-,58+,59?,60?,61?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,125?/m0/s1.

What are the key properties of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide?

5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide has a molecular weight of 1818.06 g/mol, XLogP of -3.24, 68 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide is sourced from PubChem (CID 165072430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).