[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate

C188H352N4O24 — CID 158653590

IUPAC[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C97H182N2O12.C91H170N2O12/c1-8-14-20-26-32-38-41-47-53-59-65-73-92(103)108-86(70-62-56-50-44-35-29-23-17-11-4)78-90(101)98-96-89(107-82-85-69-68-76-99(85)91(102)79-87(71-63-57-51-45-36-30-24-18-12-5)109-93(104)74-66-60-54-48-42-39-33-27-21-15-9-2)77-84(81-100)83(7)97(96)111-95(106)80-88(72-64-58-52-46-37-31-25-19-13-6)110-94(105)75-67-61-55-49-43-40-34-28-22-16-10-3;1-8-14-20-26-32-38-44-50-56-64-80(102-86(97)67-59-53-47-41-35-29-23-17-11-4)72-84(95)92-90-83(101-76-79-63-62-70-93(79)85(96)73-81(65-57-51-45-39-33-27-21-15-9-2)103-87(98)68-60-54-48-42-36-30-24-18-12-5)71-78(75-94)77(7)91(90)105-89(100)74-82(66-58-52-46-40-34-28-22-16-10-3)104-88(99)69-61-55-49-43-37-31-25-19-13-6/h83-89,96-97,100H,8-82H2,1-7H3,(H,98,101);77-83,90-91,94H,8-76H2,1-7H3,(H,92,95)/t83-,84?,85+,86-,87-,88-,89-,96?,97+;77-,78?,79+,80-,81-,82-,83-,90?,91+/m11/s1
InChIKeyIBVSNGCVAULFFV-MWFCTGEGSA-N
MW3052.89 g/mol
LogP52.02
Rot. Bonds156

About [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate

[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 158653590) has the molecular formula C188H352N4O24 and a molecular weight of 3052.89 g/mol. Its IUPAC name is [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID158653590
Molecular FormulaC188H352N4O24
Molecular Weight3052.89 g/mol
Exact Mass3050.64
IUPAC Name[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C97H182N2O12.C91H170N2O12/c1-8-14-20-26-32-38-41-47-53-59-65-73-92(103)108-86(70-62-56-50-44-35-29-23-17-11-4)78-90(101)98-96-89(107-82-85-69-68-76-99(85)91(102)79-87(71-63-57-51-45-36-30-24-18-12-5)109-93(104)74-66-60-54-48-42-39-33-27-21-15-9-2)77-84(81-100)83(7)97(96)111-95(106)80-88(72-64-58-52-46-37-31-25-19-13-6)110-94(105)75-67-61-55-49-43-40-34-28-22-16-10-3;1-8-14-20-26-32-38-44-50-56-64-80(102-86(97)67-59-53-47-41-35-29-23-17-11-4)72-84(95)92-90-83(101-76-79-63-62-70-93(79)85(96)73-81(65-57-51-45-39-33-27-21-15-9-2)103-87(98)68-60-54-48-42-36-30-24-18-12-5)71-78(75-94)77(7)91(90)105-89(100)74-82(66-58-52-46-40-34-28-22-16-10-3)104-88(99)69-61-55-49-43-37-31-25-19-13-6/h83-89,96-97,100H,8-82H2,1-7H3,(H,98,101);77-83,90-91,94H,8-76H2,1-7H3,(H,92,95)/t83-,84?,85+,86-,87-,88-,89-,96?,97+;77-,78?,79+,80-,81-,82-,83-,90?,91+/m11/s1
InChIKeyIBVSNGCVAULFFV-MWFCTGEGSA-N
XLogP52.02
TPSA368.14 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds156
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003052.89
LogP ≤ 552.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 91421191
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212
[(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
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
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
[(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,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873469
[(3S,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873455
[2-(hydroxymethyl)-3-phosphonooxycyclopropyl] 3-tetradecanoyloxytetradecanoate
CID 175638260
[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 58982609
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate (CID 158653590) is [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](C)C(CO)C[C@H]1OC[C@@H]1CCCN1C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is IBVSNGCVAULFFV-MWFCTGEGSA-N. The full InChI is InChI=1S/C97H182N2O12.C91H170N2O12/c1-8-14-20-26-32-38-41-47-53-59-65-73-92(103)108-86(70-62-56-50-44-35-29-23-17-11-4)78-90(101)98-96-89(107-82-85-69-68-76-99(85)91(102)79-87(71-63-57-51-45-36-30-24-18-12-5)109-93(104)74-66-60-54-48-42-39-33-27-21-15-9-2)77-84(81-100)83(7)97(96)111-95(106)80-88(72-64-58-52-46-37-31-25-19-13-6)110-94(105)75-67-61-55-49-43-40-34-28-22-16-10-3;1-8-14-20-26-32-38-44-50-56-64-80(102-86(97)67-59-53-47-41-35-29-23-17-11-4)72-84(95)92-90-83(101-76-79-63-62-70-93(79)85(96)73-81(65-57-51-45-39-33-27-21-15-9-2)103-87(98)68-60-54-48-42-36-30-24-18-12-5)71-78(75-94)77(7)91(90)105-89(100)74-82(66-58-52-46-40-34-28-22-16-10-3)104-88(99)69-61-55-49-43-37-31-25-19-13-6/h83-89,96-97,100H,8-82H2,1-7H3,(H,98,101);77-83,90-91,94H,8-76H2,1-7H3,(H,92,95)/t83-,84?,85+,86-,87-,88-,89-,96?,97+;77-,78?,79+,80-,81-,82-,83-,90?,91+/m11/s1.
What are the key properties of [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate?
[(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 3052.89 g/mol, XLogP of 52.02, 156 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-[[(2S)-1-[(3R)-3-dodecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]-5-(hydroxymethyl)-6-methylcyclohexyl] (3R)-3-dodecanoyloxytetradecanoate;[(1S,2R,5R)-3-(hydroxymethyl)-2-methyl-6-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-5-[[(2S)-1-[(3R)-3-tetradecanoyloxytetradecanoyl]pyrrolidin-2-yl]methoxy]cyclohexyl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 158653590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).