[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid

C102H193N2O21P — CID 57097006

IUPAC[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@]1(C(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)CO[C@H](CO)[C@](O)(P(=O)(O)O)[C@]1(O)[C@@]1(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C102H193N2O21P/c1-7-13-19-25-31-37-40-42-43-45-48-54-60-65-71-77-94(111)123-86(74-68-62-56-50-35-29-23-17-11-5)80-91(108)103-99(89(107)79-85(73-67-61-55-49-34-28-22-16-10-4)122-93(110)76-70-64-58-52-46-39-33-27-21-15-9-3)84-121-90(83-106)101(116,126(118,119)120)102(99,117)100(97(114)96(113)88(82-105)125-98(100)115)104-92(109)81-87(75-69-63-57-51-36-30-24-18-12-6)124-95(112)78-72-66-59-53-47-44-41-38-32-26-20-14-8-2/h85-88,90,96-98,105-106,113-117H,7-84H2,1-6H3,(H,103,108)(H,104,109)(H2,118,119,120)/t85?,86?,87?,88-,90-,96-,97+,98+,99+,100+,101+,102-/m1/s1
InChIKeyBTWIZIZIWSEPGT-NODHCIKXSA-N
MW1814.63 g/mol
LogP22.80
Rot. Bonds88

About [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid

[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid (PubChem CID 57097006) has the molecular formula C102H193N2O21P and a molecular weight of 1814.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid
PubChem CID57097006
Molecular FormulaC102H193N2O21P
Molecular Weight1814.63 g/mol
Exact Mass1813.38
IUPAC Name[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@]1(C(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)CO[C@H](CO)[C@](O)(P(=O)(O)O)[C@]1(O)[C@@]1(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C102H193N2O21P/c1-7-13-19-25-31-37-40-42-43-45-48-54-60-65-71-77-94(111)123-86(74-68-62-56-50-35-29-23-17-11-5)80-91(108)103-99(89(107)79-85(73-67-61-55-49-34-28-22-16-10-4)122-93(110)76-70-64-58-52-46-39-33-27-21-15-9-3)84-121-90(83-106)101(116,126(118,119)120)102(99,117)100(97(114)96(113)88(82-105)125-98(100)115)104-92(109)81-87(75-69-63-57-51-36-30-24-18-12-6)124-95(112)78-72-66-59-53-47-44-41-38-32-26-20-14-8-2/h85-88,90,96-98,105-106,113-117H,7-84H2,1-6H3,(H,103,108)(H,104,109)(H2,118,119,120)/t85?,86?,87?,88-,90-,96-,97+,98+,99+,100+,101+,102-/m1/s1
InChIKeyBTWIZIZIWSEPGT-NODHCIKXSA-N
XLogP22.80
TPSA371.77 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds88
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.63
LogP ≤ 522.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid 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,3S,4S,5R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxy-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxan-3-yl]phosphonic acid
CID 88660881
[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87934771
[(2R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-3-[2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]ethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 90876726
[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate
CID 88540886
[(3R)-1-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]tetradecan-3-yl] hexanoate
CID 91002701
[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 56626638
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767
2-[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]acetic acid
CID 71454540
[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate
CID 25253919
[(3R,4R,5S,6R)-2-hydroxy-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 10350742
[(4R,5S)-6-[[(2R,4R)-4-(3-dodecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-3-(3-hexadecanoyloxytetradecanoylamino)-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid;[(4R,5S)-3-(3-hexadecanoyloxytetradecanoylamino)-6-[[(2R,4R)-4-(3-hexadecanoyloxytetradecanoyloxy)-5-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
CID 167670668
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 57267531

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid?
The IUPAC name of [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid (CID 57097006) is [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid.
What is the SMILES notation for [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid?
The canonical SMILES for [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@]1(C(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)CO[C@H](CO)[C@](O)(P(=O)(O)O)[C@]1(O)[C@@]1(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid?
The InChIKey is BTWIZIZIWSEPGT-NODHCIKXSA-N. The full InChI is InChI=1S/C102H193N2O21P/c1-7-13-19-25-31-37-40-42-43-45-48-54-60-65-71-77-94(111)123-86(74-68-62-56-50-35-29-23-17-11-5)80-91(108)103-99(89(107)79-85(73-67-61-55-49-34-28-22-16-10-4)122-93(110)76-70-64-58-52-46-39-33-27-21-15-9-3)84-121-90(83-106)101(116,126(118,119)120)102(99,117)100(97(114)96(113)88(82-105)125-98(100)115)104-92(109)81-87(75-69-63-57-51-36-30-24-18-12-6)124-95(112)78-72-66-59-53-47-44-41-38-32-26-20-14-8-2/h85-88,90,96-98,105-106,113-117H,7-84H2,1-6H3,(H,103,108)(H,104,109)(H2,118,119,120)/t85?,86?,87?,88-,90-,96-,97+,98+,99+,100+,101+,102-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid?
[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid has a molecular weight of 1814.63 g/mol, XLogP of 22.80, 88 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid is sourced from PubChem (CID 57097006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).