[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C70H126N3O25P — CID 88899136

About [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 88899136) has the molecular formula C70H126N3O25P and a molecular weight of 1440.75 g/mol. Its IUPAC name is [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 88899136
• Molecular Formula: C70H126N3O25P
• Molecular Weight: 1440.75 g/mol
• Exact Mass: 1439.84
• IUPAC Name: [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C70H126N3O25P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-57(79)90-48-52(94-58(80)41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)49-92-99(87,88)91-45-43-72-56(78)39-36-35-38-55(77)71-42-37-44-89-70-67(98-69-65(86)64(85)60(81)50(3)93-69)66(62(83)54(47-75)96-70)97-68-59(73-51(4)76)63(84)61(82)53(46-74)95-68/h19-22,50,52-54,59-70,74-75,81-86H,5-18,23-49H2,1-4H3,(H,71,77)(H,72,78)(H,73,76)(H,87,88)/b21-19+,22-20+/t50?,52?,53?,54?,59?,60-,61+,62+,63-,64+,65?,66+,67?,68+,69+,70-/m1/s1
• InChIKey: PQZOHRITJZMEQK-FTQXAKSFSA-N
• XLogP: 6.47
• TPSA: 412.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 88899136) is [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is PQZOHRITJZMEQK-FTQXAKSFSA-N. The full InChI is InChI=1S/C70H126N3O25P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-57(79)90-48-52(94-58(80)41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)49-92-99(87,88)91-45-43-72-56(78)39-36-35-38-55(77)71-42-37-44-89-70-67(98-69-65(86)64(85)60(81)50(3)93-69)66(62(83)54(47-75)96-70)97-68-59(73-51(4)76)63(84)61(82)53(46-74)95-68/h19-22,50,52-54,59-70,74-75,81-86H,5-18,23-49H2,1-4H3,(H,71,77)(H,72,78)(H,73,76)(H,87,88)/b21-19+,22-20+/t50?,52?,53?,54?,59?,60-,61+,62+,63-,64+,65?,66+,67?,68+,69+,70-/m1/s1.

What are the key properties of [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

[3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 1440.75 g/mol, XLogP of 6.47, 57 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[6-[3-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 88899136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).