[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid

C71H134N2O16P2 — CID 58320286

IUPAC[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(C)(=O)O)[C@H](NC(=O)CC(=O)CCCCCCC/C=C\CCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C)CCCCCCC
InChIInChI=1S/C71H134N2O16P2/c1-8-13-17-21-24-27-29-31-32-34-36-38-40-44-48-52-62(75)72-65-69(84-55-53-58(6)50-46-42-20-16-11-4)67(88-91(80,81)82)60(12-5)86-70(65)85-57-61-66(77)68(83-54-49-45-41-26-23-19-15-10-3)64(71(87-61)89-90(7,78)79)73-63(76)56-59(74)51-47-43-39-37-35-33-30-28-25-22-18-14-9-2/h27-30,58,60-61,64-71,77H,8-26,31-57H2,1-7H3,(H,72,75)(H,73,76)(H,78,79)(H2,80,81,82)/b29-27-,30-28-/t58-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
InChIKeyWCXIHRXGIRPGOT-LEWUZMAJSA-N
MW1333.80 g/mol
LogP17.05
Rot. Bonds60

About [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid

[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid (PubChem CID 58320286) has the molecular formula C71H134N2O16P2 and a molecular weight of 1333.80 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid
PubChem CID58320286
Molecular FormulaC71H134N2O16P2
Molecular Weight1333.80 g/mol
Exact Mass1332.92
IUPAC Name[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(C)(=O)O)[C@H](NC(=O)CC(=O)CCCCCCC/C=C\CCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C)CCCCCCC
InChIInChI=1S/C71H134N2O16P2/c1-8-13-17-21-24-27-29-31-32-34-36-38-40-44-48-52-62(75)72-65-69(84-55-53-58(6)50-46-42-20-16-11-4)67(88-91(80,81)82)60(12-5)86-70(65)85-57-61-66(77)68(83-54-49-45-41-26-23-19-15-10-3)64(71(87-61)89-90(7,78)79)73-63(76)56-59(74)51-47-43-39-37-35-33-30-28-25-22-18-14-9-2/h27-30,58,60-61,64-71,77H,8-26,31-57H2,1-7H3,(H,72,75)(H,73,76)(H,78,79)(H2,80,81,82)/b29-27-,30-28-/t58-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
InChIKeyWCXIHRXGIRPGOT-LEWUZMAJSA-N
XLogP17.05
TPSA254.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds60
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.80
LogP ≤ 517.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(3R,4R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 58767051
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 6602298
[4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium
CID 88934357
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 10396633
[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-formyldecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 59806273
[(2R,3S,4R,5R,6R)-6-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 58320265
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate
CID 90846701
[(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate
CID 10464206
[5-hydroxy-6-[[4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-4-nonoxy-3-(3-oxobutanoylamino)oxan-2-yl] dihydrogen phosphate
CID 59734921
tetrasodium;[(3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonatooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] phosphate
CID 59806265
2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid
CID 10285501
[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate
CID 10418968

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid?
The IUPAC name of [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid (CID 58320286) is [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(C)(=O)O)[C@H](NC(=O)CC(=O)CCCCCCC/C=C\CCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C)CCCCCCC.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid?
The InChIKey is WCXIHRXGIRPGOT-LEWUZMAJSA-N. The full InChI is InChI=1S/C71H134N2O16P2/c1-8-13-17-21-24-27-29-31-32-34-36-38-40-44-48-52-62(75)72-65-69(84-55-53-58(6)50-46-42-20-16-11-4)67(88-91(80,81)82)60(12-5)86-70(65)85-57-61-66(77)68(83-54-49-45-41-26-23-19-15-10-3)64(71(87-61)89-90(7,78)79)73-63(76)56-59(74)51-47-43-39-37-35-33-30-28-25-22-18-14-9-2/h27-30,58,60-61,64-71,77H,8-26,31-57H2,1-7H3,(H,72,75)(H,73,76)(H,78,79)(H2,80,81,82)/b29-27-,30-28-/t58-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid?
[(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 1333.80 g/mol, XLogP of 17.05, 60 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4-decoxy-6-[[(2R,3R,4R,5R,6R)-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(Z)-3-oxooctadec-11-enoyl]amino]oxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 58320286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).