methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate

C53H83NO18 — CID 161397343

IUPACmethyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCC1O[C@H](Oc2ccc(OC)cc2)C(O[C@@H]2OC(CC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O4)[C@H](C)[C@H](C)C3OC(C)=O)[C@H](C)C2NC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C53H83NO18/c1-17-39-28(6)30(8)47(50(67-39)66-38-22-20-37(60-15)21-23-38)71-49-43(54-33(11)55)32(10)44(40(18-2)68-49)70-51-46(64-35(13)57)31(9)29(7)42(69-51)25-62-53(52(59)61-16)24-26(4)27(5)45(72-53)48(65-36(14)58)41(19-3)63-34(12)56/h20-23,26-32,39-51H,17-19,24-25H2,1-16H3,(H,54,55)/t26-,27-,28+,29-,30+,31+,32-,39?,40?,41-,42?,43?,44+,45?,46?,47?,48-,49+,50+,51+,53-/m1/s1
InChIKeyXGVMUXXZEOZUBU-VESBRLOESA-N
MW1022.24 g/mol
LogP6.68
Rot. Bonds20

About methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate

methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 161397343) has the molecular formula C53H83NO18 and a molecular weight of 1022.24 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate
PubChem CID161397343
Molecular FormulaC53H83NO18
Molecular Weight1022.24 g/mol
Exact Mass1021.56
IUPAC Namemethyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate
SMILESCCC1O[C@H](Oc2ccc(OC)cc2)C(O[C@@H]2OC(CC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O4)[C@H](C)[C@H](C)C3OC(C)=O)[C@H](C)C2NC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C53H83NO18/c1-17-39-28(6)30(8)47(50(67-39)66-38-22-20-37(60-15)21-23-38)71-49-43(54-33(11)55)32(10)44(40(18-2)68-49)70-51-46(64-35(13)57)31(9)29(7)42(69-51)25-62-53(52(59)61-16)24-26(4)27(5)45(72-53)48(65-36(14)58)41(19-3)63-34(12)56/h20-23,26-32,39-51H,17-19,24-25H2,1-16H3,(H,54,55)/t26-,27-,28+,29-,30+,31+,32-,39?,40?,41-,42?,43?,44+,45?,46?,47?,48-,49+,50+,51+,53-/m1/s1
InChIKeyXGVMUXXZEOZUBU-VESBRLOESA-N
XLogP6.68
TPSA217.37 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.24
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101469264
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102480872
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53355949
methyl (2R,4R,5R)-2-[[(3S,4S,6S)-6-methoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
CID 158577213
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
CID 57387973
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
methyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(acetyloxymethyl)-6-ethoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10820281
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-6-ethoxy-5-(naphthalene-2-carbonylamino)-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10510681
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 100993972
methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101019835

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate (CID 161397343) is methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate is CCC1O[C@H](Oc2ccc(OC)cc2)C(O[C@@H]2OC(CC)[C@@H](O[C@@H]3OC(CO[C@]4(C(=O)OC)C[C@@H](C)[C@@H](C)C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O4)[C@H](C)[C@H](C)C3OC(C)=O)[C@H](C)C2NC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is XGVMUXXZEOZUBU-VESBRLOESA-N. The full InChI is InChI=1S/C53H83NO18/c1-17-39-28(6)30(8)47(50(67-39)66-38-22-20-37(60-15)21-23-38)71-49-43(54-33(11)55)32(10)44(40(18-2)68-49)70-51-46(64-35(13)57)31(9)29(7)42(69-51)25-62-53(52(59)61-16)24-26(4)27(5)45(72-53)48(65-36(14)58)41(19-3)63-34(12)56/h20-23,26-32,39-51H,17-19,24-25H2,1-16H3,(H,54,55)/t26-,27-,28+,29-,30+,31+,32-,39?,40?,41-,42?,43?,44+,45?,46?,47?,48-,49+,50+,51+,53-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate?
methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 1022.24 g/mol, XLogP of 6.68, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-(4-methoxyphenoxy)-4,5-dimethyloxan-3-yl]oxy-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2-diacetyloxybutyl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 161397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).