[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate

C90H164N4O20P2 — CID 89373771

IUPAC[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
SMILESCCCCCC/C=C/CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)c1ccc(C(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCC/C=C/CCCCCC)cc1
InChIInChI=1S/C90H164N4O20P2/c1-7-13-19-25-29-33-37-43-49-55-83(113-87(99)57-51-45-39-35-31-27-21-15-9-3)71-85(97)93-79(73-107-67-63-81(95)53-47-41-23-17-11-5)75-111-115(103,104)109-69-65-91-89(101)77-59-61-78(62-60-77)90(102)92-66-70-110-116(105,106)112-76-80(74-108-68-64-82(96)54-48-42-24-18-12-6)94-86(98)72-84(56-50-44-38-34-30-26-20-14-8-2)114-88(100)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-84,95-96H,7-34,37-38,41-58,63-76H2,1-6H3,(H,91,101)(H,92,102)(H,93,97)(H,94,98)(H,103,104)(H,105,106)/b39-35+,40-36+/t79?,80?,81-,82-,83-,84-/m1/s1
InChIKeyXIHBSYABZCSXKF-FJSJKXPFSA-N
MW1684.26 g/mol
LogP20.48
Rot. Bonds84

About [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate

[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate (PubChem CID 89373771) has the molecular formula C90H164N4O20P2 and a molecular weight of 1684.26 g/mol. Its IUPAC name is [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate.

Molecular Properties

Compound Name[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
PubChem CID89373771
Molecular FormulaC90H164N4O20P2
Molecular Weight1684.26 g/mol
Exact Mass1683.14
IUPAC Name[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
SMILESCCCCCC/C=C/CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)c1ccc(C(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCC/C=C/CCCCCC)cc1
InChIInChI=1S/C90H164N4O20P2/c1-7-13-19-25-29-33-37-43-49-55-83(113-87(99)57-51-45-39-35-31-27-21-15-9-3)71-85(97)93-79(73-107-67-63-81(95)53-47-41-23-17-11-5)75-111-115(103,104)109-69-65-91-89(101)77-59-61-78(62-60-77)90(102)92-66-70-110-116(105,106)112-76-80(74-108-68-64-82(96)54-48-42-24-18-12-6)94-86(98)72-84(56-50-44-38-34-30-26-20-14-8-2)114-88(100)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-84,95-96H,7-34,37-38,41-58,63-76H2,1-6H3,(H,91,101)(H,92,102)(H,93,97)(H,94,98)(H,103,104)(H,105,106)/b39-35+,40-36+/t79?,80?,81-,82-,83-,84-/m1/s1
InChIKeyXIHBSYABZCSXKF-FJSJKXPFSA-N
XLogP20.48
TPSA339.44 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds84
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.26
LogP ≤ 520.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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'}

Analyze [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate with MolForge

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Related Compounds

[(3R)-1-[[1-[2-[2-[[2-[3-[(E)-dodec-5-enoyl]oxytetradecanoylamino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxodecan-3-yl] (E)-dodec-5-enoate
CID 173472136
[(3R)-1-[[1-[2-[[(2S,3S)-4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylamino]-2,3-dihydroxy-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate
CID 89373776
[(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
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
[(3R)-1-[[1-[2-[[(4S,5S)-5-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]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] (Z)-dodec-5-enoate
CID 58455569
[(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
[(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
2-[[4-[2-[[2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propoxy]-oxidophosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethyl [2-[[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]amino]-3-(3-hydroxydecoxy)propyl] phosphate
CID 59968034
[(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
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate?
The IUPAC name of [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate (CID 89373771) is [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate.
What is the SMILES notation for [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate?
The canonical SMILES for [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate is CCCCCC/C=C/CCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(COCC[C@H](O)CCCCCCC)COP(=O)(O)OCCNC(=O)c1ccc(C(=O)NCCOP(=O)(O)OCC(COCC[C@H](O)CCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCC/C=C/CCCCCC)cc1.
What is the InChIKey of [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate?
The InChIKey is XIHBSYABZCSXKF-FJSJKXPFSA-N. The full InChI is InChI=1S/C90H164N4O20P2/c1-7-13-19-25-29-33-37-43-49-55-83(113-87(99)57-51-45-39-35-31-27-21-15-9-3)71-85(97)93-79(73-107-67-63-81(95)53-47-41-23-17-11-5)75-111-115(103,104)109-69-65-91-89(101)77-59-61-78(62-60-77)90(102)92-66-70-110-116(105,106)112-76-80(74-108-68-64-82(96)54-48-42-24-18-12-6)94-86(98)72-84(56-50-44-38-34-30-26-20-14-8-2)114-88(100)58-52-46-40-36-32-28-22-16-10-4/h35-36,39-40,59-62,79-84,95-96H,7-34,37-38,41-58,63-76H2,1-6H3,(H,91,101)(H,92,102)(H,93,97)(H,94,98)(H,103,104)(H,105,106)/b39-35+,40-36+/t79?,80?,81-,82-,83-,84-/m1/s1.
What are the key properties of [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate?
[(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate has a molecular weight of 1684.26 g/mol, XLogP of 20.48, 84 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[1-[2-[[4-[2-[[2-[[(3R)-3-[(E)-dodec-5-enoyl]oxytetradecanoyl]amino]-3-[(3R)-3-hydroxydecoxy]propoxy]-hydroxyphosphoryl]oxyethylcarbamoyl]benzoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-[(3R)-3-hydroxydecoxy]propan-2-yl]amino]-1-oxotetradecan-3-yl] (E)-dodec-5-enoate is sourced from PubChem (CID 89373771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).