6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid

C77H137N6O30P — CID 161423572

About 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid

6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid (PubChem CID 161423572) has the molecular formula C77H137N6O30P and a molecular weight of 1657.93 g/mol. Its IUPAC name is 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid
• PubChem CID: 161423572
• Molecular Formula: C77H137N6O30P
• Molecular Weight: 1657.93 g/mol
• Exact Mass: 1656.91
• IUPAC Name: 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]2OC[C@H](O)[C@H](O)C2C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)C(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C77H137N6O30P/c1-52(2)114(102,103)111-42-18-7-6-17-36-78-64(94)31-22-32-66(96)83-77(49-104-43-33-58(90)26-12-8-10-24-56(88)28-14-19-39-107-74-53(3)69(97)60(92)48-110-74,50-105-44-34-59(91)27-13-9-11-25-57(89)29-15-20-40-108-75-67(81-54(4)86)72(100)70(98)61(46-84)112-75)51-106-45-35-65(95)80-38-23-37-79-63(93)30-16-21-41-109-76-68(82-55(5)87)73(101)71(99)62(47-85)113-76/h52-53,60-62,67-76,84-85,92,97-101H,6-51H2,1-5H3,(H,78,94)(H,79,93)(H,80,95)(H,81,86)(H,82,87)(H,83,96)(H,102,103)/t53?,60-,61?,62?,67?,68?,69+,70-,71-,72+,73+,74+,75+,76+,77?/m0/s1
• InChIKey: VXBBUJDTIPJWAT-BCWYWTJCSA-N
• XLogP: 1.48
• TPSA: 534.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 67
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.93
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

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 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid?

The IUPAC name of 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid (CID 161423572) is 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid.

What is the SMILES notation for 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid?

The canonical SMILES for 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid is CC(=O)NC1[C@H](OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]2OC[C@H](O)[C@H](O)C2C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)C(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid?

The InChIKey is VXBBUJDTIPJWAT-BCWYWTJCSA-N. The full InChI is InChI=1S/C77H137N6O30P/c1-52(2)114(102,103)111-42-18-7-6-17-36-78-64(94)31-22-32-66(96)83-77(49-104-43-33-58(90)26-12-8-10-24-56(88)28-14-19-39-107-74-53(3)69(97)60(92)48-110-74,50-105-44-34-59(91)27-13-9-11-25-57(89)29-15-20-40-108-75-67(81-54(4)86)72(100)70(98)61(46-84)112-75)51-106-45-35-65(95)80-38-23-37-79-63(93)30-16-21-41-109-76-68(82-55(5)87)73(101)71(99)62(47-85)113-76/h52-53,60-62,67-76,84-85,92,97-101H,6-51H2,1-5H3,(H,78,94)(H,79,93)(H,80,95)(H,81,86)(H,82,87)(H,83,96)(H,102,103)/t53?,60-,61?,62?,67?,68?,69+,70-,71-,72+,73+,74+,75+,76+,77?/m0/s1.

What are the key properties of 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid?

6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid has a molecular weight of 1657.93 g/mol, XLogP of 1.48, 67 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-[13-[(2R,4R,5S)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 161423572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).