[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

C48H77NO8 — CID 91523396

IUPAC[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C48H77NO8/c1-3-5-7-9-11-13-14-16-18-20-28-34-44(52)56-41(33-27-19-17-15-12-10-8-6-4-2)35-43(51)49-45-47(55-38-40-31-25-22-26-32-40)46(42(36-50)57-48(45)53)54-37-39-29-23-21-24-30-39/h21-26,29-32,41-42,45-48,50,53H,3-20,27-28,33-38H2,1-2H3,(H,49,51)/t41-,42-,45-,46-,47-,48-/m1/s1
InChIKeyAPAGNEHNOZHLRS-XKVVLRHCSA-N
MW796.14 g/mol
LogP10.28
Rot. Bonds33

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 91523396) has the molecular formula C48H77NO8 and a molecular weight of 796.14 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID91523396
Molecular FormulaC48H77NO8
Molecular Weight796.14 g/mol
Exact Mass795.56
IUPAC Name[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C48H77NO8/c1-3-5-7-9-11-13-14-16-18-20-28-34-44(52)56-41(33-27-19-17-15-12-10-8-6-4-2)35-43(51)49-45-47(55-38-40-31-25-22-26-32-40)46(42(36-50)57-48(45)53)54-37-39-29-23-21-24-30-39/h21-26,29-32,41-42,45-48,50,53H,3-20,27-28,33-38H2,1-2H3,(H,49,51)/t41-,42-,45-,46-,47-,48-/m1/s1
InChIKeyAPAGNEHNOZHLRS-XKVVLRHCSA-N
XLogP10.28
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.14
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (CID 91523396) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1O.
What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is APAGNEHNOZHLRS-XKVVLRHCSA-N. The full InChI is InChI=1S/C48H77NO8/c1-3-5-7-9-11-13-14-16-18-20-28-34-44(52)56-41(33-27-19-17-15-12-10-8-6-4-2)35-43(51)49-45-47(55-38-40-31-25-22-26-32-40)46(42(36-50)57-48(45)53)54-37-39-29-23-21-24-30-39/h21-26,29-32,41-42,45-48,50,53H,3-20,27-28,33-38H2,1-2H3,(H,49,51)/t41-,42-,45-,46-,47-,48-/m1/s1.
What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
[(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 796.14 g/mol, XLogP of 10.28, 33 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 91523396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).