[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

C60H73NO18 — CID 10843799

IUPAC[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N
InChIInChI=1S/C60H73NO18/c1-68-47(64)30-18-7-19-31-70-58-48(61)52(49(65)44(32-62)74-58)78-60-56(77-57(67)43-28-16-6-17-29-43)53(50(66)45(33-63)75-60)79-59-55(73-37-42-26-14-5-15-27-42)54(72-36-41-24-12-4-13-25-41)51(71-35-40-22-10-3-11-23-40)46(76-59)38-69-34-39-20-8-2-9-21-39/h2-6,8-17,20-29,44-46,48-56,58-60,62-63,65-66H,7,18-19,30-38,61H2,1H3/t44-,45-,46-,48-,49-,50+,51+,52-,53+,54+,55-,56-,58-,59-,60+/m1/s1
InChIKeyVIEAMUPAAMDZRD-GWRIVHQJSA-N
MW1096.23 g/mol
LogP4.91
Rot. Bonds28

About [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 10843799) has the molecular formula C60H73NO18 and a molecular weight of 1096.23 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
PubChem CID10843799
Molecular FormulaC60H73NO18
Molecular Weight1096.23 g/mol
Exact Mass1095.48
IUPAC Name[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
SMILESCOC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N
InChIInChI=1S/C60H73NO18/c1-68-47(64)30-18-7-19-31-70-58-48(61)52(49(65)44(32-62)74-58)78-60-56(77-57(67)43-28-16-6-17-29-43)53(50(66)45(33-63)75-60)79-59-55(73-37-42-26-14-5-15-27-42)54(72-36-41-24-12-4-13-25-41)51(71-35-40-22-10-3-11-23-40)46(76-59)38-69-34-39-20-8-2-9-21-39/h2-6,8-17,20-29,44-46,48-56,58-60,62-63,65-66H,7,18-19,30-38,61H2,1H3/t44-,45-,46-,48-,49-,50+,51+,52-,53+,54+,55-,56-,58-,59-,60+/m1/s1
InChIKeyVIEAMUPAAMDZRD-GWRIVHQJSA-N
XLogP4.91
TPSA251.84 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.23
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25132889
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 162805911
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 139671462
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 10964127
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 10843799) is [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is COC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1N.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
The InChIKey is VIEAMUPAAMDZRD-GWRIVHQJSA-N. The full InChI is InChI=1S/C60H73NO18/c1-68-47(64)30-18-7-19-31-70-58-48(61)52(49(65)44(32-62)74-58)78-60-56(77-57(67)43-28-16-6-17-29-43)53(50(66)45(33-63)75-60)79-59-55(73-37-42-26-14-5-15-27-42)54(72-36-41-24-12-4-13-25-41)51(71-35-40-22-10-3-11-23-40)46(76-59)38-69-34-39-20-8-2-9-21-39/h2-6,8-17,20-29,44-46,48-56,58-60,62-63,65-66H,7,18-19,30-38,61H2,1H3/t44-,45-,46-,48-,49-,50+,51+,52-,53+,54+,55-,56-,58-,59-,60+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 1096.23 g/mol, XLogP of 4.91, 28 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 10843799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).