N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide

C80H145N5O20 — CID 58069838

About N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide

N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide (PubChem CID 58069838) has the molecular formula C80H145N5O20 and a molecular weight of 1497.05 g/mol. Its IUPAC name is N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide
• PubChem CID: 58069838
• Molecular Formula: C80H145N5O20
• Molecular Weight: 1497.05 g/mol
• Exact Mass: 1496.05
• IUPAC Name: N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CN(CCCCCC(=O)NCCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)CCCCCC(=O)NCCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)O1
• InChI: InChI=1S/C80H145N5O20/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-80(46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)102-64-67(105-80)61-85(49-41-35-37-43-70(90)81-47-51-96-53-55-98-57-59-100-78-72(83-65(3)88)76(94)74(92)68(62-86)103-78)50-42-36-38-44-71(91)82-48-52-97-54-56-99-58-60-101-79-73(84-66(4)89)77(95)75(93)69(63-87)104-79/h13-16,19-22,67-69,72-79,86-87,92-95H,5-12,17-18,23-64H2,1-4H3,(H,81,90)(H,82,91)(H,83,88)(H,84,89)/b15-13-,16-14-,21-19-,22-20-/t67-,68?,69?,72?,73?,74-,75-,76+,77+,78+,79+/m0/s1
• InChIKey: FLLQUIKDJHGYOI-HDOOJPMQSA-N
• XLogP: 9.15
• TPSA: 333.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 68
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.05
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide?

The IUPAC name of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide (CID 58069838) is N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide.

What is the SMILES notation for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide?

The canonical SMILES for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC[C@H](CN(CCCCCC(=O)NCCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)CCCCCC(=O)NCCOCCOCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)O1.

What is the InChIKey of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide?

The InChIKey is FLLQUIKDJHGYOI-HDOOJPMQSA-N. The full InChI is InChI=1S/C80H145N5O20/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-80(46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)102-64-67(105-80)61-85(49-41-35-37-43-70(90)81-47-51-96-53-55-98-57-59-100-78-72(83-65(3)88)76(94)74(92)68(62-86)103-78)50-42-36-38-44-71(91)82-48-52-97-54-56-99-58-60-101-79-73(84-66(4)89)77(95)75(93)69(63-87)104-79/h13-16,19-22,67-69,72-79,86-87,92-95H,5-12,17-18,23-64H2,1-4H3,(H,81,90)(H,82,91)(H,83,88)(H,84,89)/b15-13-,16-14-,21-19-,22-20-/t67-,68?,69?,72?,73?,74-,75-,76+,77+,78+,79+/m0/s1.

What are the key properties of N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide?

N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide has a molecular weight of 1497.05 g/mol, XLogP of 9.15, 68 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[6-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]-[[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]amino]hexanamide is sourced from PubChem (CID 58069838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).