[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate

C64H110NO11P — CID 18650161

IUPAC[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C64H110NO11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-38-45-54(44-37-32-29-26-17-14-11-8-5-2)51-60(69)73-63-61(65-59(68)52-55(67)46-39-34-31-27-18-15-12-9-6-3)64(70)72-58(53-66)62(63)76-77(71,74-56-47-40-35-41-48-56)75-57-49-42-36-43-50-57/h35-36,40-43,47-50,54-55,58,61-64,66-67,70H,4-34,37-39,44-46,51-53H2,1-3H3,(H,65,68)/t54?,55-,58-,61-,62-,63-,64?/m1/s1
InChIKeyCQDBKDUMDDSYAO-IXYXMARLSA-N
MW1100.55 g/mol
LogP16.99
Rot. Bonds50

About [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate

[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate (PubChem CID 18650161) has the molecular formula C64H110NO11P and a molecular weight of 1100.55 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate
PubChem CID18650161
Molecular FormulaC64H110NO11P
Molecular Weight1100.55 g/mol
Exact Mass1099.78
IUPAC Name[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C64H110NO11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-38-45-54(44-37-32-29-26-17-14-11-8-5-2)51-60(69)73-63-61(65-59(68)52-55(67)46-39-34-31-27-18-15-12-9-6-3)64(70)72-58(53-66)62(63)76-77(71,74-56-47-40-35-41-48-56)75-57-49-42-36-43-50-57/h35-36,40-43,47-50,54-55,58,61-64,66-67,70H,4-34,37-39,44-46,51-53H2,1-3H3,(H,65,68)/t54?,55-,58-,61-,62-,63-,64?/m1/s1
InChIKeyCQDBKDUMDDSYAO-IXYXMARLSA-N
XLogP16.99
TPSA170.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.55
LogP ≤ 516.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate
CID 18650157
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
CID 10463436
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate
CID 18650155
[(2R,3R,4R,5S,6R)-3-[[(3R)-3-hydroxydecanoyl]amino]-2-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyoctadecanoate
CID 139613964
[(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
CID 139637109
[(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
[(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
[(2R,3R,4R,5S,6R)-4-decanoyloxy-3-[[(3R)-3-hydroxyhexadecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl] (3R)-3-hydroxyoctadecanoate
CID 139613962
[(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate
CID 139613947
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 78321829
[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate?
The IUPAC name of [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate (CID 18650161) is [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate?
The canonical SMILES for [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate?
The InChIKey is CQDBKDUMDDSYAO-IXYXMARLSA-N. The full InChI is InChI=1S/C64H110NO11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-38-45-54(44-37-32-29-26-17-14-11-8-5-2)51-60(69)73-63-61(65-59(68)52-55(67)46-39-34-31-27-18-15-12-9-6-3)64(70)72-58(53-66)62(63)76-77(71,74-56-47-40-35-41-48-56)75-57-49-42-36-43-50-57/h35-36,40-43,47-50,54-55,58,61-64,66-67,70H,4-34,37-39,44-46,51-53H2,1-3H3,(H,65,68)/t54?,55-,58-,61-,62-,63-,64?/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate?
[(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate has a molecular weight of 1100.55 g/mol, XLogP of 16.99, 50 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] 3-undecylhenicosanoate is sourced from PubChem (CID 18650161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).