1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate

C74H137N2O18P — CID 59938470

About 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate

1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate (PubChem CID 59938470) has the molecular formula C74H137N2O18P and a molecular weight of 1373.88 g/mol. Its IUPAC name is 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate.

Molecular Properties

• Compound Name: 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate
• PubChem CID: 59938470
• Molecular Formula: C74H137N2O18P
• Molecular Weight: 1373.88 g/mol
• Exact Mass: 1372.96
• IUPAC Name: 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate
• SMILES: CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOC1C(C)C(COC)OC(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(=O)CCCCCCCCCCC)C(OCCC(O)CCCCCCC)C2O)C1NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C74H137N2O18P/c1-8-13-18-23-26-29-32-37-41-46-60(78)54-65(80)75-68-71(88-53-51-62(48-43-36-22-17-12-5)91-67(82)49-44-39-34-31-28-25-20-15-10-3)58(6)63(56-87-7)92-73(68)90-57-64-70(83)72(89-52-50-59(77)45-40-35-21-16-11-4)69(74(93-64)94-95(84,85)86)76-66(81)55-61(79)47-42-38-33-30-27-24-19-14-9-2/h31,34,58-59,62-64,68-74,77,83H,8-30,32-33,35-57H2,1-7H3,(H,75,80)(H,76,81)(H2,84,85,86)/b34-31-
• InChIKey: RZRYDVCAIPBRGN-NMSHJFGGSA-N
• XLogP: 15.18
• TPSA: 281.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 63
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.88
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate?

The IUPAC name of 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate (CID 59938470) is 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate.

What is the SMILES notation for 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate?

The canonical SMILES for 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate is CCCCCC/C=C\CCCC(=O)OC(CCCCCCC)CCOC1C(C)C(COC)OC(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(=O)CCCCCCCCCCC)C(OCCC(O)CCCCCCC)C2O)C1NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate?

The InChIKey is RZRYDVCAIPBRGN-NMSHJFGGSA-N. The full InChI is InChI=1S/C74H137N2O18P/c1-8-13-18-23-26-29-32-37-41-46-60(78)54-65(80)75-68-71(88-53-51-62(48-43-36-22-17-12-5)91-67(82)49-44-39-34-31-28-25-20-15-10-3)58(6)63(56-87-7)92-73(68)90-57-64-70(83)72(89-52-50-59(77)45-40-35-21-16-11-4)69(74(93-64)94-95(84,85)86)76-66(81)55-61(79)47-42-38-33-30-27-24-19-14-9-2/h31,34,58-59,62-64,68-74,77,83H,8-30,32-33,35-57H2,1-7H3,(H,75,80)(H,76,81)(H2,84,85,86)/b34-31-.

What are the key properties of 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate?

1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate has a molecular weight of 1373.88 g/mol, XLogP of 15.18, 63 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-hydroxy-4-(3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-5-methyl-3-(3-oxotetradecanoylamino)oxan-4-yl]oxydecan-3-yl (Z)-dodec-5-enoate is sourced from PubChem (CID 59938470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).