[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate

C89H176N4O15P2 — CID 59027446

IUPAC[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](CCC(CCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C89H176N4O15P2/c1-7-13-19-25-31-35-39-43-49-55-61-67-85(94)92-81(65-59-53-47-29-23-17-11-5)71-73-83(107-87(96)69-63-57-51-45-41-37-33-27-21-15-9-3)79-105-109(99,100)103-77-75-90-89(98)91-76-78-104-110(101,102)106-80-84(108-88(97)70-64-58-52-46-42-38-34-28-22-16-10-4)74-72-82(66-60-54-48-30-24-18-12-6)93-86(95)68-62-56-50-44-40-36-32-26-20-14-8-2/h81-84H,7-80H2,1-6H3,(H,92,94)(H,93,95)(H,99,100)(H,101,102)(H2,90,91,98)/t81?,82?,83-,84-/m0/s1
InChIKeySIYOPEZAZWGUDH-RACGZFJHSA-N
MW1604.35 g/mol
LogP25.99
Rot. Bonds88

About [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate

[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate (PubChem CID 59027446) has the molecular formula C89H176N4O15P2 and a molecular weight of 1604.35 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
PubChem CID59027446
Molecular FormulaC89H176N4O15P2
Molecular Weight1604.35 g/mol
Exact Mass1603.26
IUPAC Name[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](CCC(CCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C89H176N4O15P2/c1-7-13-19-25-31-35-39-43-49-55-61-67-85(94)92-81(65-59-53-47-29-23-17-11-5)71-73-83(107-87(96)69-63-57-51-45-41-37-33-27-21-15-9-3)79-105-109(99,100)103-77-75-90-89(98)91-76-78-104-110(101,102)106-80-84(108-88(97)70-64-58-52-46-42-38-34-28-22-16-10-4)74-72-82(66-60-54-48-30-24-18-12-6)93-86(95)68-62-56-50-44-40-36-32-26-20-14-8-2/h81-84H,7-80H2,1-6H3,(H,92,94)(H,93,95)(H,99,100)(H,101,102)(H2,90,91,98)/t81?,82?,83-,84-/m0/s1
InChIKeySIYOPEZAZWGUDH-RACGZFJHSA-N
XLogP25.99
TPSA263.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds88
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001604.35
LogP ≤ 525.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate with MolForge

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Related Compounds

[(3R)-1-[(2R)-3-[2-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 11528310
disodium;1-[(2R)-3-[2-[2-[[(2R)-3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl dodecanoate;hydride
CID 160697749
[(3R)-1-[(2R)-3-[3-[2-[[(2S)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]propoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 59055086
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-acetyloxydecoxy]-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 58455591
[(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
1-[3-[hydroxy-[2-[2-[hydroxy-[3-(3-hydroxydecoxy)-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-2-(1-hydroxytetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686042
[(E,2S,3R)-1-[2-[2-[[(E,2S,3R)-3-dodecanoyloxy-2-(tetradecanoylamino)octadec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)octadec-4-en-3-yl] dodecanoate
CID 59040582
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[(E,2S,3R)-1-[2-[2-[[(E,2S,3R)-3-dodecanoyloxy-2-(tetradecanoylamino)octadec-4-enoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(1-hydroxytetradecylamino)octadec-4-en-3-yl] dodecanoate
CID 59889551
1-[3-[2-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(tetradecylamino)propoxy]decan-3-yl dodecanoate
CID 20686050
[(3R)-1-[(2R)-3-[2-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(dodecoxycarbonylamino)propoxy]-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxy-2-(dodecoxycarbonylamino)propoxy]decan-3-yl] dodecanoate
CID 59027470
disodium;hydride;2-[2-[hydroxy-[(2S)-3-octadecoxy-2-(tetradecanoylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl [(2S)-3-octadecoxy-2-(tetradecanoylamino)propyl] hydrogen phosphate
CID 157131041

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The IUPAC name of [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate (CID 59027446) is [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate.
What is the SMILES notation for [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The canonical SMILES for [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OC[C@H](CCC(CCCCCCCCC)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The InChIKey is SIYOPEZAZWGUDH-RACGZFJHSA-N. The full InChI is InChI=1S/C89H176N4O15P2/c1-7-13-19-25-31-35-39-43-49-55-61-67-85(94)92-81(65-59-53-47-29-23-17-11-5)71-73-83(107-87(96)69-63-57-51-45-41-37-33-27-21-15-9-3)79-105-109(99,100)103-77-75-90-89(98)91-76-78-104-110(101,102)106-80-84(108-88(97)70-64-58-52-46-42-38-34-28-22-16-10-4)74-72-82(66-60-54-48-30-24-18-12-6)93-86(95)68-62-56-50-44-40-36-32-26-20-14-8-2/h81-84H,7-80H2,1-6H3,(H,92,94)(H,93,95)(H,99,100)(H,101,102)(H2,90,91,98)/t81?,82?,83-,84-/m0/s1.
What are the key properties of [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
[(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate has a molecular weight of 1604.35 g/mol, XLogP of 25.99, 88 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[hydroxy-[2-[2-[hydroxy-[(2S)-5-(tetradecanoylamino)-2-tetradecanoyloxytetradecoxy]phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate is sourced from PubChem (CID 59027446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).