[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate

C56H99NO12P- — CID 156624281

IUPAC[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(=O)NC1[C@@H](OP(=O)([O-])O)OC(COCc2ccc(OC)cc2)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C56H100NO12P/c1-5-8-11-14-17-20-23-26-29-32-35-38-50(58)57-53-55(68-52(60)40-37-34-31-28-25-22-19-16-13-10-7-3)54(67-51(59)39-36-33-30-27-24-21-18-15-12-9-6-2)49(66-56(53)69-70(61,62)63)46-65-45-47-41-43-48(64-4)44-42-47/h41-44,49,53-56H,5-40,45-46H2,1-4H3,(H,57,58)(H2,61,62,63)/p-1/t49?,53?,54-,55-,56-/m1/s1
InChIKeyYZNDSBGCLBIGSS-LMZWEBTDSA-M
MW1009.38 g/mol
LogP13.83
Rot. Bonds46

About [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate

[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate (PubChem CID 156624281) has the molecular formula C56H99NO12P- and a molecular weight of 1009.38 g/mol. Its IUPAC name is [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate
PubChem CID156624281
Molecular FormulaC56H99NO12P-
Molecular Weight1009.38 g/mol
Exact Mass1008.69
IUPAC Name[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCC(=O)NC1[C@@H](OP(=O)([O-])O)OC(COCc2ccc(OC)cc2)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C56H100NO12P/c1-5-8-11-14-17-20-23-26-29-32-35-38-50(58)57-53-55(68-52(60)40-37-34-31-28-25-22-19-16-13-10-7-3)54(67-51(59)39-36-33-30-27-24-21-18-15-12-9-6-2)49(66-56(53)69-70(61,62)63)46-65-45-47-41-43-48(64-4)44-42-47/h41-44,49,53-56H,5-40,45-46H2,1-4H3,(H,57,58)(H2,61,62,63)/p-1/t49?,53?,54-,55-,56-/m1/s1
InChIKeyYZNDSBGCLBIGSS-LMZWEBTDSA-M
XLogP13.83
TPSA178.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.38
LogP ≤ 513.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate (CID 156624281) is [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCC(=O)NC1[C@@H](OP(=O)([O-])O)OC(COCc2ccc(OC)cc2)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate?
The InChIKey is YZNDSBGCLBIGSS-LMZWEBTDSA-M. The full InChI is InChI=1S/C56H100NO12P/c1-5-8-11-14-17-20-23-26-29-32-35-38-50(58)57-53-55(68-52(60)40-37-34-31-28-25-22-19-16-13-10-7-3)54(67-51(59)39-36-33-30-27-24-21-18-15-12-9-6-2)49(66-56(53)69-70(61,62)63)46-65-45-47-41-43-48(64-4)44-42-47/h41-44,49,53-56H,5-40,45-46H2,1-4H3,(H,57,58)(H2,61,62,63)/p-1/t49?,53?,54-,55-,56-/m1/s1.
What are the key properties of [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate?
[(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate has a molecular weight of 1009.38 g/mol, XLogP of 13.83, 46 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-6-[(4-methoxyphenyl)methoxymethyl]-3-(tetradecanoylamino)-4,5-di(tetradecanoyloxy)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 156624281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).