[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate

C69H125N2O25P — CID 58419224

About [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate

[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate (PubChem CID 58419224) has the molecular formula C69H125N2O25P and a molecular weight of 1413.72 g/mol. Its IUPAC name is [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate
• PubChem CID: 58419224
• Molecular Formula: C69H125N2O25P
• Molecular Weight: 1413.72 g/mol
• Exact Mass: 1412.83
• IUPAC Name: [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\C(CCCCCC)C(=O)OC[C@H](COP(=O)(OC)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)C2O)C1O[C@@H]1OC(C)[C@H](O)[C@@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C69H125N2O25P/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-40-56(76)92-51(47-88-66(84)50(36-30-14-11-8-3)37-31-28-26-18-16-13-10-7-2)48-90-97(85,86-5)89-44-42-71-55(75)39-34-33-38-54(74)70-41-35-43-87-69-65(96-67-62(82)60(80)57(77)49(4)91-67)64(59(79)53(46-73)94-69)95-68-63(83)61(81)58(78)52(45-72)93-68/h21-22,31,37,49-53,57-65,67-69,72-73,77-83H,6-20,23-30,32-36,38-48H2,1-5H3,(H,70,74)(H,71,75)/b22-21+,37-31-/t49?,50?,51-,52?,53?,57+,58+,59+,60-,61+,62?,63?,64+,65?,67+,68+,69-,97?/m1/s1
• InChIKey: GEXJCLIZOGEGMU-MTOSOZFGSA-N
• XLogP: 6.84
• TPSA: 393.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 56
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1413.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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 [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate (CID 58419224) is [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C\C(CCCCCC)C(=O)OC[C@H](COP(=O)(OC)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)C2O)C1O[C@@H]1OC(C)[C@H](O)[C@@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate?

The InChIKey is GEXJCLIZOGEGMU-MTOSOZFGSA-N. The full InChI is InChI=1S/C69H125N2O25P/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-40-56(76)92-51(47-88-66(84)50(36-30-14-11-8-3)37-31-28-26-18-16-13-10-7-2)48-90-97(85,86-5)89-44-42-71-55(75)39-34-33-38-54(74)70-41-35-43-87-69-65(96-67-62(82)60(80)57(77)49(4)91-67)64(59(79)53(46-73)94-69)95-68-63(83)61(81)58(78)52(45-72)93-68/h21-22,31,37,49-53,57-65,67-69,72-73,77-83H,6-20,23-30,32-36,38-48H2,1-5H3,(H,70,74)(H,71,75)/b22-21+,37-31-/t49?,50?,51-,52?,53?,57+,58+,59+,60-,61+,62?,63?,64+,65?,67+,68+,69-,97?/m1/s1.

What are the key properties of [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate?

[(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate has a molecular weight of 1413.72 g/mol, XLogP of 6.84, 56 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-2-hexyldodec-3-enoyl]oxy-3-[2-[[6-[3-[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxypropan-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 58419224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).