[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate

C72H128NO13PSi2 — CID 139613998

IUPAC[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCOCC[Si](C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C72H128NO13PSi2/c1-12-15-18-21-24-27-29-32-35-38-47-54-65(74)73-68-70(82-66(75)55-48-39-36-33-30-28-25-22-19-16-13-2)69(86-87(77,84-61-49-43-40-44-50-61)85-62-51-45-41-46-52-62)64(59-80-89(10,11)72(4,5)6)81-71(68)83-67(76)58-63(79-60-78-56-57-88(7,8)9)53-42-37-34-31-26-23-20-17-14-3/h40-41,43-46,49-52,63-64,68-71H,12-39,42,47-48,53-60H2,1-11H3,(H,73,74)/t63-,64-,68-,69-,70-,71-/m1/s1
InChIKeyKCAUZQLKTZTSHO-BJTIBOCDSA-N
MW1302.96 g/mol
LogP20.73
Rot. Bonds54

About [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate

[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate (PubChem CID 139613998) has the molecular formula C72H128NO13PSi2 and a molecular weight of 1302.96 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate
PubChem CID139613998
Molecular FormulaC72H128NO13PSi2
Molecular Weight1302.96 g/mol
Exact Mass1301.87
IUPAC Name[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCOCC[Si](C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C72H128NO13PSi2/c1-12-15-18-21-24-27-29-32-35-38-47-54-65(74)73-68-70(82-66(75)55-48-39-36-33-30-28-25-22-19-16-13-2)69(86-87(77,84-61-49-43-40-44-50-61)85-62-51-45-41-46-52-62)64(59-80-89(10,11)72(4,5)6)81-71(68)83-67(76)58-63(79-60-78-56-57-88(7,8)9)53-42-37-34-31-26-23-20-17-14-3/h40-41,43-46,49-52,63-64,68-71H,12-39,42,47-48,53-60H2,1-11H3,(H,73,74)/t63-,64-,68-,69-,70-,71-/m1/s1
InChIKeyKCAUZQLKTZTSHO-BJTIBOCDSA-N
XLogP20.73
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.96
LogP ≤ 520.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate (CID 139613998) is [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate is CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCOCC[Si](C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate?
The InChIKey is KCAUZQLKTZTSHO-BJTIBOCDSA-N. The full InChI is InChI=1S/C72H128NO13PSi2/c1-12-15-18-21-24-27-29-32-35-38-47-54-65(74)73-68-70(82-66(75)55-48-39-36-33-30-28-25-22-19-16-13-2)69(86-87(77,84-61-49-43-40-44-50-61)85-62-51-45-41-46-52-62)64(59-80-89(10,11)72(4,5)6)81-71(68)83-67(76)58-63(79-60-78-56-57-88(7,8)9)53-42-37-34-31-26-23-20-17-14-3/h40-41,43-46,49-52,63-64,68-71H,12-39,42,47-48,53-60H2,1-11H3,(H,73,74)/t63-,64-,68-,69-,70-,71-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate?
[(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate has a molecular weight of 1302.96 g/mol, XLogP of 20.73, 54 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-diphenoxyphosphoryloxy-3-(tetradecanoylamino)-4-tetradecanoyloxyoxan-2-yl] (3R)-3-(2-trimethylsilylethoxymethoxy)tetradecanoate is sourced from PubChem (CID 139613998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).