[5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate

C55H104N2O19P2 — CID 59734921

About [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate

[5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate (PubChem CID 59734921) has the molecular formula C55H104N2O19P2 and a molecular weight of 1159.38 g/mol. Its IUPAC name is [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate
• PubChem CID: 59734921
• Molecular Formula: C55H104N2O19P2
• Molecular Weight: 1159.38 g/mol
• Exact Mass: 1158.67
• IUPAC Name: [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)NC1C(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(C)=O)C(OCCCCCCCCC)C2O)OC(COC)C(OP(=O)(O)O)C1OCCC(CCCCCCC)OC
• InChI: InChI=1S/C55H104N2O19P2/c1-7-10-13-16-18-19-20-21-22-23-24-25-26-29-32-35-46(59)56-49-53(71-38-36-43(69-6)34-31-28-15-12-9-3)51(75-77(62,63)64)45(40-68-5)74-54(49)72-41-44-50(61)52(70-37-33-30-27-17-14-11-8-2)48(57-47(60)39-42(4)58)55(73-44)76-78(65,66)67/h19-20,43-45,48-55,61H,7-18,21-41H2,1-6H3,(H,56,59)(H,57,60)(H2,62,63,64)(H2,65,66,67)/b20-19+
• InChIKey: JOPISKIXZGJJPI-FMQUCBEESA-N
• XLogP: 9.32
• TPSA: 293.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.38
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate (CID 59734921) is [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate?

The canonical SMILES for [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate is CCCCCC/C=C/CCCCCCCCCC(=O)NC1C(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(C)=O)C(OCCCCCCCCC)C2O)OC(COC)C(OP(=O)(O)O)C1OCCC(CCCCCCC)OC.

What is the InChIKey of [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate?

The InChIKey is JOPISKIXZGJJPI-FMQUCBEESA-N. The full InChI is InChI=1S/C55H104N2O19P2/c1-7-10-13-16-18-19-20-21-22-23-24-25-26-29-32-35-46(59)56-49-53(71-38-36-43(69-6)34-31-28-15-12-9-3)51(75-77(62,63)64)45(40-68-5)74-54(49)72-41-44-50(61)52(70-37-33-30-27-17-14-11-8-2)48(57-47(60)39-42(4)58)55(73-44)76-78(65,66)67/h19-20,43-45,48-55,61H,7-18,21-41H2,1-6H3,(H,56,59)(H,57,60)(H2,62,63,64)(H2,65,66,67)/b20-19+.

What are the key properties of [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate?

[5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate has a molecular weight of 1159.38 g/mol, XLogP of 9.32, 48 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 59734921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).