disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

C99H175N5Na2O23P2 — CID 140635409

About disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate

disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (PubChem CID 140635409) has the molecular formula C99H175N5Na2O23P2 and a molecular weight of 1911.43 g/mol. Its IUPAC name is disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

Molecular Properties

• Compound Name: disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• PubChem CID: 140635409
• Molecular Formula: C99H175N5Na2O23P2
• Molecular Weight: 1911.43 g/mol
• Exact Mass: 1910.19
• IUPAC Name: disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
• SMILES: CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)C(=O)NCCOP(=O)([O-])OCC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C99H177N5O23P2.2Na/c1-10-16-22-28-32-36-40-46-50-56-86(105)77-92(107)103-84(79-118-71-66-89(58-52-44-26-20-14-5)125-94(109)60-54-48-42-38-34-30-24-18-12-3)81-123-128(114,115)121-74-69-100-96(111)91(76-83-62-64-88(65-63-83)120-73-68-102-98(113)127-99(7,8)9)97(112)101-70-75-122-129(116,117)124-82-85(104-93(108)78-87(106)57-51-47-41-37-33-29-23-17-11-2)80-119-72-67-90(59-53-45-27-21-15-6)126-95(110)61-55-49-43-39-35-31-25-19-13-4;;/h38-39,42-43,62-65,84-85,89-91H,10-37,40-41,44-61,66-82H2,1-9H3,(H,100,111)(H,101,112)(H,102,113)(H,103,107)(H,104,108)(H,114,115)(H,116,117);;/q;2*+1/p-2/b42-38-,43-39-;;/t84?,85?,89-,90-,91?;;/m1../s1
• InChIKey: NPKYBGLSZMDFGR-VSBGFVLLSA-L
• XLogP: 14.47
• TPSA: 386.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 90
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1911.43
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The IUPAC name of disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate (CID 140635409) is disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate.

What is the SMILES notation for disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The canonical SMILES for disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is CCCCCC/C=C\CCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)([O-])OCCNC(=O)C(Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)C(=O)NCCOP(=O)([O-])OCC(COCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

The InChIKey is NPKYBGLSZMDFGR-VSBGFVLLSA-L. The full InChI is InChI=1S/C99H177N5O23P2.2Na/c1-10-16-22-28-32-36-40-46-50-56-86(105)77-92(107)103-84(79-118-71-66-89(58-52-44-26-20-14-5)125-94(109)60-54-48-42-38-34-30-24-18-12-3)81-123-128(114,115)121-74-69-100-96(111)91(76-83-62-64-88(65-63-83)120-73-68-102-98(113)127-99(7,8)9)97(112)101-70-75-122-129(116,117)124-82-85(104-93(108)78-87(106)57-51-47-41-37-33-29-23-17-11-2)80-119-72-67-90(59-53-45-27-21-15-6)126-95(110)61-55-49-43-39-35-31-25-19-13-4;;/h38-39,42-43,62-65,84-85,89-91H,10-37,40-41,44-61,66-82H2,1-9H3,(H,100,111)(H,101,112)(H,102,113)(H,103,107)(H,104,108)(H,114,115)(H,116,117);;/q;2*+1/p-2/b42-38-,43-39-;;/t84?,85?,89-,90-,91?;;/m1../s1.

What are the key properties of disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate?

disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate has a molecular weight of 1911.43 g/mol, XLogP of 14.47, 90 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[3-[2-[[3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl]-3-oxopropanoyl]amino]ethyl [3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate is sourced from PubChem (CID 140635409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).