[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate

C64H107N2O13P — CID 139604377

IUPAC[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CN(C)C)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C64H107N2O13P/c1-6-9-12-15-18-21-23-26-29-32-41-48-60(69)75-57(47-40-31-28-25-22-19-16-13-10-7-2)64(71)76-62-56(65-59(68)49-53(67)42-35-30-27-24-20-17-14-11-8-3)51-73-58(52-74-61(70)50-66(4)5)63(62)79-80(72,77-54-43-36-33-37-44-54)78-55-45-38-34-39-46-55/h33-34,36-39,43-46,53,56-58,62-63,67H,6-32,35,40-42,47-52H2,1-5H3,(H,65,68)/t53-,56+,57?,58-,62-,63-/m1/s1
InChIKeyLRIAOXQUNVZYAP-PGVQJRAKSA-N
MW1143.53 g/mol
LogP15.13
Rot. Bonds49

About [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate

[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate (PubChem CID 139604377) has the molecular formula C64H107N2O13P and a molecular weight of 1143.53 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate
PubChem CID139604377
Molecular FormulaC64H107N2O13P
Molecular Weight1143.53 g/mol
Exact Mass1142.75
IUPAC Name[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CN(C)C)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C64H107N2O13P/c1-6-9-12-15-18-21-23-26-29-32-41-48-60(69)75-57(47-40-31-28-25-22-19-16-13-10-7-2)64(71)76-62-56(65-59(68)49-53(67)42-35-30-27-24-20-17-14-11-8-3)51-73-58(52-74-61(70)50-66(4)5)63(62)79-80(72,77-54-43-36-33-37-44-54)78-55-45-38-34-39-46-55/h33-34,36-39,43-46,53,56-58,62-63,67H,6-32,35,40-42,47-52H2,1-5H3,(H,65,68)/t53-,56+,57?,58-,62-,63-/m1/s1
InChIKeyLRIAOXQUNVZYAP-PGVQJRAKSA-N
XLogP15.13
TPSA185.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.53
LogP ≤ 515.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-2-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxymethyl]oxan-4-yl] 2-dodecyltetradecanoate
CID 139604336
[(2R,3S,4R,5R,6R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 2-tetradecanoyloxytetradecanoate
CID 139604379
[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 173255936
[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate
CID 18650161
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311
[(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
CID 139637109
[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057
[(2R,3R,4R,5S,6R)-2-[(2S)-2-amino-3-oxo-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 22952462
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 154245413
[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate
CID 173282369

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate?
The IUPAC name of [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate (CID 139604377) is [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)CN(C)C)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate?
The InChIKey is LRIAOXQUNVZYAP-PGVQJRAKSA-N. The full InChI is InChI=1S/C64H107N2O13P/c1-6-9-12-15-18-21-23-26-29-32-41-48-60(69)75-57(47-40-31-28-25-22-19-16-13-10-7-2)64(71)76-62-56(65-59(68)49-53(67)42-35-30-27-24-20-17-14-11-8-3)51-73-58(52-74-61(70)50-66(4)5)63(62)79-80(72,77-54-43-36-33-37-44-54)78-55-45-38-34-39-46-55/h33-34,36-39,43-46,53,56-58,62-63,67H,6-32,35,40-42,47-52H2,1-5H3,(H,65,68)/t53-,56+,57?,58-,62-,63-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate?
[(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate has a molecular weight of 1143.53 g/mol, XLogP of 15.13, 49 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2-[[2-(dimethylamino)acetyl]oxymethyl]-3-diphenoxyphosphoryloxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 2-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 139604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).