[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate

C81H152N4O22P2 — CID 91170585

About [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate

[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate (PubChem CID 91170585) has the molecular formula C81H152N4O22P2 and a molecular weight of 1596.06 g/mol. Its IUPAC name is [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate.

Molecular Properties

• Compound Name: [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate
• PubChem CID: 91170585
• Molecular Formula: C81H152N4O22P2
• Molecular Weight: 1596.06 g/mol
• Exact Mass: 1595.04
• IUPAC Name: [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate
• SMILES: CCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC
• InChI: InChI=1S/C81H152N4O22P2/c1-9-15-21-27-29-31-33-39-45-51-75(90)104-71(49-43-37-25-19-13-5)61-73(88)84-67(63-98-57-53-69(86)47-41-35-23-17-11-3)65-102-108(94,95)100-59-55-82-79(92)77-78(107-81(7,8)106-77)80(93)83-56-60-101-109(96,97)103-66-68(64-99-58-54-70(87)48-42-36-24-18-12-4)85-74(89)62-72(50-44-38-26-20-14-6)105-76(91)52-46-40-34-32-30-28-22-16-10-2/h31-34,67-72,77-78,86-87H,9-30,35-66H2,1-8H3,(H,82,92)(H,83,93)(H,84,88)(H,85,89)(H,94,95)(H,96,97)/t67?,68?,69-,70-,71-,72-,77+,78+/m1/s1
• InChIKey: SSAYOBGNCAQUFH-HUEORGJKSA-N
• XLogP: 15.95
• TPSA: 357.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 76
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1596.06
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate?

The IUPAC name of [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate (CID 91170585) is [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate.

What is the SMILES notation for [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate?

The canonical SMILES for [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate is CCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC.

What is the InChIKey of [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate?

The InChIKey is SSAYOBGNCAQUFH-HUEORGJKSA-N. The full InChI is InChI=1S/C81H152N4O22P2/c1-9-15-21-27-29-31-33-39-45-51-75(90)104-71(49-43-37-25-19-13-5)61-73(88)84-67(63-98-57-53-69(86)47-41-35-23-17-11-3)65-102-108(94,95)100-59-55-82-79(92)77-78(107-81(7,8)106-77)80(93)83-56-60-101-109(96,97)103-66-68(64-99-58-54-70(87)48-42-36-24-18-12-4)85-74(89)62-72(50-44-38-26-20-14-6)105-76(91)52-46-40-34-32-30-28-22-16-10-2/h31-34,67-72,77-78,86-87H,9-30,35-66H2,1-8H3,(H,82,92)(H,83,93)(H,84,88)(H,85,89)(H,94,95)(H,96,97)/t67?,68?,69-,70-,71-,72-,77+,78+/m1/s1.

What are the key properties of [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate?

[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate has a molecular weight of 1596.06 g/mol, XLogP of 15.95, 76 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-dodec-5-enoyloxydecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] dodec-5-enoate is sourced from PubChem (CID 91170585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).