[(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

C66H124N2O19P2 — CID 59806273

IUPAC[(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
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C=O)CCCCCCC
InChIInChI=1S/C66H124N2O19P2/c1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-57(71)67-60-64(82-48-46-53(50-69)43-39-35-17-13-9-4)62(86-88(74,75)76)56(51-80-5)85-65(60)83-52-55-61(73)63(81-47-42-38-34-23-20-16-12-8-3)59(66(84-55)87-89(77,78)79)68-58(72)49-54(70)44-40-36-32-30-22-19-15-11-7-2/h24-25,50,53,55-56,59-66,73H,6-23,26-49,51-52H2,1-5H3,(H,67,71)(H,68,72)(H2,74,75,76)(H2,77,78,79)/b25-24-/t53-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
InChIKeyJLUJMXKOSAQACA-NCPWFATNSA-N
MW1311.66 g/mol
LogP13.41
Rot. Bonds59

About [(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

[(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 (PubChem CID 59806273) has the molecular formula C66H124N2O19P2 and a molecular weight of 1311.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59806273
Molecular FormulaC66H124N2O19P2
Molecular Weight1311.66 g/mol
Exact Mass1310.83
IUPAC Name[(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
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C=O)CCCCCCC
InChIInChI=1S/C66H124N2O19P2/c1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-57(71)67-60-64(82-48-46-53(50-69)43-39-35-17-13-9-4)62(86-88(74,75)76)56(51-80-5)85-65(60)83-52-55-61(73)63(81-47-42-38-34-23-20-16-12-8-3)59(66(84-55)87-89(77,78)79)68-58(72)49-54(70)44-40-36-32-30-22-19-15-11-7-2/h24-25,50,53,55-56,59-66,73H,6-23,26-49,51-52H2,1-5H3,(H,67,71)(H,68,72)(H2,74,75,76)(H2,77,78,79)/b25-24-/t53-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
InChIKeyJLUJMXKOSAQACA-NCPWFATNSA-N
XLogP13.41
TPSA301.47 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds59
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001311.66
LogP ≤ 513.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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
[(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
[(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,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
[(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
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
[(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
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-hydroxydecoxy)-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-methoxytetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 59185358
[(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate
CID 10486596
2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid
CID 10351462

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@H](C=O)CCCCCCC.
What is the InChIKey of [(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?
The InChIKey is JLUJMXKOSAQACA-NCPWFATNSA-N. The full InChI is InChI=1S/C66H124N2O19P2/c1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-57(71)67-60-64(82-48-46-53(50-69)43-39-35-17-13-9-4)62(86-88(74,75)76)56(51-80-5)85-65(60)83-52-55-61(73)63(81-47-42-38-34-23-20-16-12-8-3)59(66(84-55)87-89(77,78)79)68-58(72)49-54(70)44-40-36-32-30-22-19-15-11-7-2/h24-25,50,53,55-56,59-66,73H,6-23,26-49,51-52H2,1-5H3,(H,67,71)(H,68,72)(H2,74,75,76)(H2,77,78,79)/b25-24-/t53-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1311.66 g/mol, XLogP of 13.41, 59 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59806273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).