[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate

C88H164N4O20P2 — CID 91252435

IUPAC[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
SMILESCCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C88H164N4O20P2/c1-7-13-19-25-29-33-37-43-47-55-79(93)71-85(97)91-77(73-105-67-63-81(57-49-41-23-17-11-5)111-87(99)61-51-45-39-35-31-27-21-15-9-3)75-109-113(101,102)107-69-65-89-83(95)59-53-54-60-84(96)90-66-70-108-114(103,104)110-76-78(92-86(98)72-80(94)56-48-44-38-34-30-26-20-14-8-2)74-106-68-64-82(58-50-42-24-18-12-6)112-88(100)62-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,77-78,81-82H,7-34,37-38,41-76H2,1-6H3,(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,101,102)(H,103,104)/t77?,78?,81-,82-/m1/s1
InChIKeyUUNURDGKHHYUTF-HNRBWNCXSA-N
MW1660.24 g/mol
LogP20.53
Rot. Bonds87

About [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate

[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate (PubChem CID 91252435) has the molecular formula C88H164N4O20P2 and a molecular weight of 1660.24 g/mol. Its IUPAC name is [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate.

Molecular Properties

Compound Name[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
PubChem CID91252435
Molecular FormulaC88H164N4O20P2
Molecular Weight1660.24 g/mol
Exact Mass1659.14
IUPAC Name[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
SMILESCCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C88H164N4O20P2/c1-7-13-19-25-29-33-37-43-47-55-79(93)71-85(97)91-77(73-105-67-63-81(57-49-41-23-17-11-5)111-87(99)61-51-45-39-35-31-27-21-15-9-3)75-109-113(101,102)107-69-65-89-83(95)59-53-54-60-84(96)90-66-70-108-114(103,104)110-76-78(92-86(98)72-80(94)56-48-44-38-34-30-26-20-14-8-2)74-106-68-64-82(58-50-42-24-18-12-6)112-88(100)62-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,77-78,81-82H,7-34,37-38,41-76H2,1-6H3,(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,101,102)(H,103,104)/t77?,78?,81-,82-/m1/s1
InChIKeyUUNURDGKHHYUTF-HNRBWNCXSA-N
XLogP20.53
TPSA333.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds87
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001660.24
LogP ≤ 520.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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'}

Analyze [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate with MolForge

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Related Compounds

[(3R)-1-[3-[2-[[8-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 123550155
1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxyoctoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]octan-3-yl dodec-5-enoate
CID 72609628
disodium;2-[[10-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-10-oxodecanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 158960928
disodium;2-[[8-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-8-oxooctanoyl]amino]ethyl [3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 159575637
[(3R)-1-[[1-[(3R)-3-hydroxydecoxy]-3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxypropan-2-yl]amino]-1-oxodecan-3-yl] (Z)-dodec-5-enoate
CID 58455564
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3S)-3-dodecanoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 88533098
[(3R)-1-[3-[2-[[(2R,3S)-4-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 91565550
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2S)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 140635423
1-[3-[2-[[3-[2-[[3-(3-dodec-5-enoyloxydecoxy)-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl dodec-5-enoate
CID 72609562
[(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
disodium;2-[[3-[2-[[(2R)-3-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [(2R)-3-[(3R)-3-[(Z)-hept-5-enoyl]oxydecoxy]-2-(3-oxotetradecanoylamino)propyl] phosphate
CID 58455561
[(3R)-1-[(2R)-3-[2-[[2-[2-[[(2R)-3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate
CID 90806500

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?
The IUPAC name of [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate (CID 91252435) is [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate.
What is the SMILES notation for [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?
The canonical SMILES for [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate is CCCCCCC=CCCCC(=O)O[C@H](CCCCCCC)CCOCC(COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?
The InChIKey is UUNURDGKHHYUTF-HNRBWNCXSA-N. The full InChI is InChI=1S/C88H164N4O20P2/c1-7-13-19-25-29-33-37-43-47-55-79(93)71-85(97)91-77(73-105-67-63-81(57-49-41-23-17-11-5)111-87(99)61-51-45-39-35-31-27-21-15-9-3)75-109-113(101,102)107-69-65-89-83(95)59-53-54-60-84(96)90-66-70-108-114(103,104)110-76-78(92-86(98)72-80(94)56-48-44-38-34-30-26-20-14-8-2)74-106-68-64-82(58-50-42-24-18-12-6)112-88(100)62-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,77-78,81-82H,7-34,37-38,41-76H2,1-6H3,(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,101,102)(H,103,104)/t77?,78?,81-,82-/m1/s1.
What are the key properties of [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate?
[(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate has a molecular weight of 1660.24 g/mol, XLogP of 20.53, 87 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[2-[[6-[2-[[3-[(3R)-3-dodec-5-enoyloxydecoxy]-2-(3-oxotetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-(3-oxotetradecanoylamino)propoxy]decan-3-yl] dodec-5-enoate is sourced from PubChem (CID 91252435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).