[(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate

C73H118N4O19P2 — CID 59087793

About [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate

[(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate (PubChem CID 59087793) has the molecular formula C73H118N4O19P2 and a molecular weight of 1417.70 g/mol. Its IUPAC name is [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
• PubChem CID: 59087793
• Molecular Formula: C73H118N4O19P2
• Molecular Weight: 1417.70 g/mol
• Exact Mass: 1416.79
• IUPAC Name: [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate
• SMILES: CC#CC#CC#CC#CC#CC(=O)CC(=O)NC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C73H118N4O19P2/c1-6-11-16-21-24-27-30-35-39-44-66(79)56-71(83)76-63(59-90-52-48-65(78)43-38-33-19-14-9-4)61-94-97(86,87)92-54-50-74-69(81)58-70(82)75-51-55-93-98(88,89)95-62-64(77-72(84)57-67(80)45-40-36-31-28-25-22-17-12-7-2)60-91-53-49-68(46-41-34-20-15-10-5)96-73(85)47-42-37-32-29-26-23-18-13-8-3/h29,32,63-65,68,78H,6,8-11,13-16,18-21,23-24,26-27,30,33-35,37-39,41-44,46-62H2,1-5H3,(H,74,81)(H,75,82)(H,76,83)(H,77,84)(H,86,87)(H,88,89)/b32-29-/t63?,64?,65-,68-/m1/s1
• InChIKey: VUUVOVNHHWKQNO-CLLSJOBRSA-N
• XLogP: 11.23
• TPSA: 327.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 64
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.70
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The IUPAC name of [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate (CID 59087793) is [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate.

What is the SMILES notation for [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The canonical SMILES for [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate is CC#CC#CC#CC#CC#CC(=O)CC(=O)NC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

The InChIKey is VUUVOVNHHWKQNO-CLLSJOBRSA-N. The full InChI is InChI=1S/C73H118N4O19P2/c1-6-11-16-21-24-27-30-35-39-44-66(79)56-71(83)76-63(59-90-52-48-65(78)43-38-33-19-14-9-4)61-94-97(86,87)92-54-50-74-69(81)58-70(82)75-51-55-93-98(88,89)95-62-64(77-72(84)57-67(80)45-40-36-31-28-25-22-17-12-7-2)60-91-53-49-68(46-41-34-20-15-10-5)96-73(85)47-42-37-32-29-26-23-18-13-8-3/h29,32,63-65,68,78H,6,8-11,13-16,18-21,23-24,26-27,30,33-35,37-39,41-44,46-62H2,1-5H3,(H,74,81)(H,75,82)(H,76,83)(H,77,84)(H,86,87)(H,88,89)/b32-29-/t63?,64?,65-,68-/m1/s1.

What are the key properties of [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate?

[(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate has a molecular weight of 1417.70 g/mol, XLogP of 11.23, 64 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxotetradeca-4,6,8,10,12-pentaynoylamino)propoxy]decan-3-yl] (Z)-dodec-5-enoate is sourced from PubChem (CID 59087793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).