methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C66H78N2O15 — CID 11400562

About methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11400562) has the molecular formula C66H78N2O15 and a molecular weight of 1139.35 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 11400562
• Molecular Formula: C66H78N2O15
• Molecular Weight: 1139.35 g/mol
• Exact Mass: 1138.54
• IUPAC Name: methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1NC(C)=O
• InChI: InChI=1S/C66H78N2O15/c1-45(55(62(70)72-6)68-65(71)83-66(3,4)5)79-63-56(67-46(2)69)59(57(75-39-49-29-17-9-18-30-49)53(80-63)43-73-37-47-25-13-7-14-26-47)82-64-61(78-42-52-35-23-12-24-36-52)60(77-41-51-33-21-11-22-34-51)58(76-40-50-31-19-10-20-32-50)54(81-64)44-74-38-48-27-15-8-16-28-48/h7-36,45,53-61,63-64H,37-44H2,1-6H3,(H,67,69)(H,68,71)/t45-,53-,54-,55-,56-,57+,58+,59-,60+,61-,63+,64+/m1/s1
• InChIKey: OLNZFGYVVYBWPR-IJFJEZNUSA-N
• XLogP: 9.57
• TPSA: 186.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.35
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11400562) is methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1NC(C)=O.

What is the InChIKey of methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is OLNZFGYVVYBWPR-IJFJEZNUSA-N. The full InChI is InChI=1S/C66H78N2O15/c1-45(55(62(70)72-6)68-65(71)83-66(3,4)5)79-63-56(67-46(2)69)59(57(75-39-49-29-17-9-18-30-49)53(80-63)43-73-37-47-25-13-7-14-26-47)82-64-61(78-42-52-35-23-12-24-36-52)60(77-41-51-33-21-11-22-34-51)58(76-40-50-31-19-10-20-32-50)54(81-64)44-74-38-48-27-15-8-16-28-48/h7-36,45,53-61,63-64H,37-44H2,1-6H3,(H,67,69)(H,68,71)/t45-,53-,54-,55-,56-,57+,58+,59-,60+,61-,63+,64+/m1/s1.

What are the key properties of methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1139.35 g/mol, XLogP of 9.57, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11400562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).