[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate

C45H49NO15 — CID 11423024

IUPAC[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@@H]1OC(O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(N)=O)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C45H49NO15/c1-28(47)52-26-34-36(54-23-30-15-7-3-8-16-30)39(61-45(46)51)41(56-25-32-19-11-5-12-20-32)44(58-34)60-40-38(55-24-31-17-9-4-10-18-31)37(35(57-43(40)50)27-53-29(2)48)59-42(49)33-21-13-6-14-22-33/h3-22,34-41,43-44,50H,23-27H2,1-2H3,(H2,46,51)/t34-,35+,36-,37-,38+,39+,40+,41+,43?,44-/m1/s1
InChIKeyUNWTUWXSUWDMKO-QSJLVAIYSA-N
MW843.88 g/mol
LogP4.39
Rot. Bonds18

About [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 11423024) has the molecular formula C45H49NO15 and a molecular weight of 843.88 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID11423024
Molecular FormulaC45H49NO15
Molecular Weight843.88 g/mol
Exact Mass843.31
IUPAC Name[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(=O)OC[C@@H]1OC(O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(N)=O)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C45H49NO15/c1-28(47)52-26-34-36(54-23-30-15-7-3-8-16-30)39(61-45(46)51)41(56-25-32-19-11-5-12-20-32)44(58-34)60-40-38(55-24-31-17-9-4-10-18-31)37(35(57-43(40)50)27-53-29(2)48)59-42(49)33-21-13-6-14-22-33/h3-22,34-41,43-44,50H,23-27H2,1-2H3,(H2,46,51)/t34-,35+,36-,37-,38+,39+,40+,41+,43?,44-/m1/s1
InChIKeyUNWTUWXSUWDMKO-QSJLVAIYSA-N
XLogP4.39
TPSA206.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 56635056
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10996542
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 11114994
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate (CID 11423024) is [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate is CC(=O)OC[C@@H]1OC(O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(N)=O)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is UNWTUWXSUWDMKO-QSJLVAIYSA-N. The full InChI is InChI=1S/C45H49NO15/c1-28(47)52-26-34-36(54-23-30-15-7-3-8-16-30)39(61-45(46)51)41(56-25-32-19-11-5-12-20-32)44(58-34)60-40-38(55-24-31-17-9-4-10-18-31)37(35(57-43(40)50)27-53-29(2)48)59-42(49)33-21-13-6-14-22-33/h3-22,34-41,43-44,50H,23-27H2,1-2H3,(H2,46,51)/t34-,35+,36-,37-,38+,39+,40+,41+,43?,44-/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 843.88 g/mol, XLogP of 4.39, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-(acetyloxymethyl)-5-[(2R,3S,4S,5R,6R)-6-(acetyloxymethyl)-4-carbamoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11423024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).