[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

C95H179N2O21P — CID 148597448

IUPAC[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OCC2OC(O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)CC(CO)[C@H]1OP(=O)(O)O
InChIInChI=1S/C95H179N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(104)114-80(66-60-54-48-42-35-29-23-17-11-5)73-88(106)117-94-89(96-84(102)72-79(65-59-53-47-41-34-28-22-16-10-4)113-85(103)67-61-55-49-43-36-30-24-18-12-6)81(69-76(74-98)92(94)118-119(109,110)111)112-75-82-91(107)93(116-87(105)71-78(100)64-58-52-46-40-33-27-21-15-9-3)90(95(108)115-82)97-83(101)70-77(99)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-95,98-100,107-108H,7-75H2,1-6H3,(H,96,102)(H,97,101)(H2,109,110,111)/t76?,77-,78-,79-,80-,81-,82?,89?,90?,91-,92-,93-,94-,95?/m1/s1
InChIKeyNBVQVMUBDKNNKX-MHVMTEJTSA-N
MW1716.44 g/mol
LogP21.14
Rot. Bonds82

About [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (PubChem CID 148597448) has the molecular formula C95H179N2O21P and a molecular weight of 1716.44 g/mol. Its IUPAC name is [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.

Molecular Properties

Compound Name[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
PubChem CID148597448
Molecular FormulaC95H179N2O21P
Molecular Weight1716.44 g/mol
Exact Mass1715.27
IUPAC Name[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OCC2OC(O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)CC(CO)[C@H]1OP(=O)(O)O
InChIInChI=1S/C95H179N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(104)114-80(66-60-54-48-42-35-29-23-17-11-5)73-88(106)117-94-89(96-84(102)72-79(65-59-53-47-41-34-28-22-16-10-4)113-85(103)67-61-55-49-43-36-30-24-18-12-6)81(69-76(74-98)92(94)118-119(109,110)111)112-75-82-91(107)93(116-87(105)71-78(100)64-58-52-46-40-33-27-21-15-9-3)90(95(108)115-82)97-83(101)70-77(99)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-95,98-100,107-108H,7-75H2,1-6H3,(H,96,102)(H,97,101)(H2,109,110,111)/t76?,77-,78-,79-,80-,81-,82?,89?,90?,91-,92-,93-,94-,95?/m1/s1
InChIKeyNBVQVMUBDKNNKX-MHVMTEJTSA-N
XLogP21.14
TPSA349.77 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds82
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001716.44
LogP ≤ 521.14
H-Bond Donors ≤ 59
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 [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate 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

[(3S,5S)-2-[[(2R,3S,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 126537117
[(3R)-1-[[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 156615598
[(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
[1-[[(2S,4R,5S)-6-[[(2R,4R,5S)-4-(3-hexadecanoyloxytetradecanoyloxy)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 153484241
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 159162735
[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 158949099
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 161268077
[(2S,4R)-2,5-dihydroxy-6-[[(2R,4R)-6-(hydroxymethyl)-3-[(4R)-2-oxo-4-tetradecanoyloxypentadecyl]-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 118403930
[1-[[6-[[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 74434765
azanium [(2R,3S,4R,5S,6R)-6-[[(2R,3S,4R,5R,6S)-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl] hydrogen phosphate
CID 176974191
[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 22875325
[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate
CID 158709916

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The IUPAC name of [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate (CID 148597448) is [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate.
What is the SMILES notation for [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The canonical SMILES for [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OCC2OC(O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)CC(CO)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
The InChIKey is NBVQVMUBDKNNKX-MHVMTEJTSA-N. The full InChI is InChI=1S/C95H179N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(104)114-80(66-60-54-48-42-35-29-23-17-11-5)73-88(106)117-94-89(96-84(102)72-79(65-59-53-47-41-34-28-22-16-10-4)113-85(103)67-61-55-49-43-36-30-24-18-12-6)81(69-76(74-98)92(94)118-119(109,110)111)112-75-82-91(107)93(116-87(105)71-78(100)64-58-52-46-40-33-27-21-15-9-3)90(95(108)115-82)97-83(101)70-77(99)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-95,98-100,107-108H,7-75H2,1-6H3,(H,96,102)(H,97,101)(H2,109,110,111)/t76?,77-,78-,79-,80-,81-,82?,89?,90?,91-,92-,93-,94-,95?/m1/s1.
What are the key properties of [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate?
[(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate has a molecular weight of 1716.44 g/mol, XLogP of 21.14, 82 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2-[[(1R,3R,4R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-(hydroxymethyl)-4-phosphonooxy-3-[(3R)-3-tetradecanoyloxytetradecanoyl]oxycyclohexyl]oxymethyl]-3,6-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate is sourced from PubChem (CID 148597448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).