2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate

C82H146N4O20P2-2 — CID 59968073

About 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate

2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate (PubChem CID 59968073) has the molecular formula C82H146N4O20P2-2 and a molecular weight of 1570.03 g/mol. Its IUPAC name is 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate.

Molecular Properties

• Compound Name: 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
• PubChem CID: 59968073
• Molecular Formula: C82H146N4O20P2-2
• Molecular Weight: 1570.03 g/mol
• Exact Mass: 1569.00
• IUPAC Name: 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
• SMILES: CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCCC(O)CCCCCCC)COP(=O)([O-])OCCNC(=O)c1cccc(C(=O)NCCOP(=O)([O-])OCC(COCCC(O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)c1
• InChI: InChI=1S/C82H148N4O20P2/c1-7-13-19-25-27-29-31-37-43-52-79(91)105-75(50-41-35-23-17-11-5)63-77(89)85-71(65-99-58-54-73(87)48-39-33-21-15-9-3)67-103-107(95,96)101-60-56-83-81(93)69-46-45-47-70(62-69)82(94)84-57-61-102-108(97,98)104-68-72(66-100-59-55-74(88)49-40-34-22-16-10-4)86-78(90)64-76(51-42-36-24-18-12-6)106-80(92)53-44-38-32-30-28-26-20-14-8-2/h29-32,45-47,62,71-76,87-88H,7-28,33-44,48-61,63-68H2,1-6H3,(H,83,93)(H,84,94)(H,85,89)(H,86,90)(H,95,96)(H,97,98)/p-2/b31-29-,32-30-/t71?,72?,73?,74?,75-,76-/m1/s1
• InChIKey: QXONDAWOPPHJCA-SFYMIMFTSA-L
• XLogP: 16.09
• TPSA: 345.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 76
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1570.03
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	6
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 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?

The IUPAC name of 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate (CID 59968073) is 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate.

What is the SMILES notation for 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?

The canonical SMILES for 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate is CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CC(=O)NC(COCCC(O)CCCCCCC)COP(=O)([O-])OCCNC(=O)c1cccc(C(=O)NCCOP(=O)([O-])OCC(COCCC(O)CCCCCCC)NC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)c1.

What is the InChIKey of 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?

The InChIKey is QXONDAWOPPHJCA-SFYMIMFTSA-L. The full InChI is InChI=1S/C82H148N4O20P2/c1-7-13-19-25-27-29-31-37-43-52-79(91)105-75(50-41-35-23-17-11-5)63-77(89)85-71(65-99-58-54-73(87)48-39-33-21-15-9-3)67-103-107(95,96)101-60-56-83-81(93)69-46-45-47-70(62-69)82(94)84-57-61-102-108(97,98)104-68-72(66-100-59-55-74(88)49-40-34-22-16-10-4)86-78(90)64-76(51-42-36-24-18-12-6)106-80(92)53-44-38-32-30-28-26-20-14-8-2/h29-32,45-47,62,71-76,87-88H,7-28,33-44,48-61,63-68H2,1-6H3,(H,83,93)(H,84,94)(H,85,89)(H,86,90)(H,95,96)(H,97,98)/p-2/b31-29-,32-30-/t71?,72?,73?,74?,75-,76-/m1/s1.

What are the key properties of 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate?

2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate has a molecular weight of 1570.03 g/mol, XLogP of 16.09, 76 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate is sourced from PubChem (CID 59968073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).