methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

C50H63N3O11 — CID 21307830

IUPACmethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C50H63N3O11/c1-36-45(59-32-38-23-13-8-14-24-38)47(60-33-39-25-15-9-16-26-39)48(61-34-40-27-17-10-18-28-40)50(62-36)64-46-43(52-53-51)49(58-30-20-6-4-3-5-19-29-42(54)56-2)63-41(44(46)55)35-57-31-37-21-11-7-12-22-37/h7-18,21-28,36,41,43-50,55H,3-6,19-20,29-35H2,1-2H3/t36-,41+,43+,44+,45+,46+,47+,48-,49+,50-/m0/s1
InChIKeyCEVOQTISJXCAOP-OMEPZIQJSA-N
MW882.06 g/mol
LogP8.77
Rot. Bonds26

About methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 21307830) has the molecular formula C50H63N3O11 and a molecular weight of 882.06 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

Compound Namemethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
PubChem CID21307830
Molecular FormulaC50H63N3O11
Molecular Weight882.06 g/mol
Exact Mass881.45
IUPAC Namemethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C50H63N3O11/c1-36-45(59-32-38-23-13-8-14-24-38)47(60-33-39-25-15-9-16-26-39)48(61-34-40-27-17-10-18-28-40)50(62-36)64-46-43(52-53-51)49(58-30-20-6-4-3-5-19-29-42(54)56-2)63-41(44(46)55)35-57-31-37-21-11-7-12-22-37/h7-18,21-28,36,41,43-50,55H,3-6,19-20,29-35H2,1-2H3/t36-,41+,43+,44+,45+,46+,47+,48-,49+,50-/m0/s1
InChIKeyCEVOQTISJXCAOP-OMEPZIQJSA-N
XLogP8.77
TPSA169.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.06
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?
The IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (CID 21307830) is methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.
What is the SMILES notation for methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?
The canonical SMILES for methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?
The InChIKey is CEVOQTISJXCAOP-OMEPZIQJSA-N. The full InChI is InChI=1S/C50H63N3O11/c1-36-45(59-32-38-23-13-8-14-24-38)47(60-33-39-25-15-9-16-26-39)48(61-34-40-27-17-10-18-28-40)50(62-36)64-46-43(52-53-51)49(58-30-20-6-4-3-5-19-29-42(54)56-2)63-41(44(46)55)35-57-31-37-21-11-7-12-22-37/h7-18,21-28,36,41,43-50,55H,3-6,19-20,29-35H2,1-2H3/t36-,41+,43+,44+,45+,46+,47+,48-,49+,50-/m0/s1.
What are the key properties of methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?
methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 882.06 g/mol, XLogP of 8.77, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 21307830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).