[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C52H59NO12 — CID 100950363

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C52H59NO12/c1-35-24-26-42(27-25-35)29-57-34-44-47(59-31-39-18-10-5-11-19-39)48(45(53-36(2)55)51(64-44)61-33-41-22-14-7-15-23-41)65-52-50(62-37(3)56)49(60-32-40-20-12-6-13-21-40)46(43(28-54)63-52)58-30-38-16-8-4-9-17-38/h4-27,43-52,54H,28-34H2,1-3H3,(H,53,55)/t43-,44-,45-,46-,47-,48-,49+,50-,51-,52+/m1/s1
InChIKeyIAKLOVVWHAJKFF-FWWYPIBCSA-N
MW890.04 g/mol
LogP6.75
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 100950363) has the molecular formula C52H59NO12 and a molecular weight of 890.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID100950363
Molecular FormulaC52H59NO12
Molecular Weight890.04 g/mol
Exact Mass889.40
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C52H59NO12/c1-35-24-26-42(27-25-35)29-57-34-44-47(59-31-39-18-10-5-11-19-39)48(45(53-36(2)55)51(64-44)61-33-41-22-14-7-15-23-41)65-52-50(62-37(3)56)49(60-32-40-20-12-6-13-21-40)46(43(28-54)63-52)58-30-38-16-8-4-9-17-38/h4-27,43-52,54H,28-34H2,1-3H3,(H,53,55)/t43-,44-,45-,46-,47-,48-,49+,50-,51-,52+/m1/s1
InChIKeyIAKLOVVWHAJKFF-FWWYPIBCSA-N
XLogP6.75
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.04
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 2-chloroacetate
CID 134882754
[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 163018648
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 90359646
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 100950363) is [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is IAKLOVVWHAJKFF-FWWYPIBCSA-N. The full InChI is InChI=1S/C52H59NO12/c1-35-24-26-42(27-25-35)29-57-34-44-47(59-31-39-18-10-5-11-19-39)48(45(53-36(2)55)51(64-44)61-33-41-22-14-7-15-23-41)65-52-50(62-37(3)56)49(60-32-40-20-12-6-13-21-40)46(43(28-54)63-52)58-30-38-16-8-4-9-17-38/h4-27,43-52,54H,28-34H2,1-3H3,(H,53,55)/t43-,44-,45-,46-,47-,48-,49+,50-,51-,52+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 890.04 g/mol, XLogP of 6.75, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 100950363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).