methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C53H75F3N4O31 — CID 177407459

IUPACmethyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)O[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2NC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C53H75F3N4O31/c1-22(61)58-38-33(82-27(6)66)17-51(49(74)76-12,90-45(38)42(86-31(10)70)36(84-29(8)68)19-79-25(4)64)81-21-35-41(72)44(40(60-24(3)63)47(88-35)78-16-14-15-57-48(73)53(54,55)56)89-52(50(75)77-13)18-34(83-28(7)67)39(59-23(2)62)46(91-52)43(87-32(11)71)37(85-30(9)69)20-80-26(5)65/h33-47,72H,14-21H2,1-13H3,(H,57,73)(H,58,61)(H,59,62)(H,60,63)/t33-,34-,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,51+,52+/m0/s1
InChIKeyRZRNWBMHXDDWRO-RHSWCCFMSA-N
MW1321.17 g/mol
LogP-2.89
Rot. Bonds29

About methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 177407459) has the molecular formula C53H75F3N4O31 and a molecular weight of 1321.17 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID177407459
Molecular FormulaC53H75F3N4O31
Molecular Weight1321.17 g/mol
Exact Mass1320.44
IUPAC Namemethyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)O[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2NC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C53H75F3N4O31/c1-22(61)58-38-33(82-27(6)66)17-51(49(74)76-12,90-45(38)42(86-31(10)70)36(84-29(8)68)19-79-25(4)64)81-21-35-41(72)44(40(60-24(3)63)47(88-35)78-16-14-15-57-48(73)53(54,55)56)89-52(50(75)77-13)18-34(83-28(7)67)39(59-23(2)62)46(91-52)43(87-32(11)71)37(85-30(9)69)20-80-26(5)65/h33-47,72H,14-21H2,1-13H3,(H,57,73)(H,58,61)(H,59,62)(H,60,63)/t33-,34-,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,51+,52+/m0/s1
InChIKeyRZRNWBMHXDDWRO-RHSWCCFMSA-N
XLogP-2.89
TPSA455.01 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.17
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 89469364
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10698626
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 (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
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
methyl (2S,4S,5R)-5-acetamido-4-acetyloxy-2-[(2S,3S,5S)-2-[(3R,5S,6R)-4,5-bis(phosphanyloxy)-2-(phosphanyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-3-phosphanyloxy-6-(phosphanyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 140560756
methyl (2R,4S,5R,6R)-5-acetamido-2-[6-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyhexa-2,4-diynoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177417703
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-dimethoxyphosphanyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10940885
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)-5-acetamido-4-acetyloxy-2-(8-azidooctoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10372000

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 177407459) is methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)O[C@H](OCCCNC(=O)C(F)(F)F)[C@@H]2NC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is RZRNWBMHXDDWRO-RHSWCCFMSA-N. The full InChI is InChI=1S/C53H75F3N4O31/c1-22(61)58-38-33(82-27(6)66)17-51(49(74)76-12,90-45(38)42(86-31(10)70)36(84-29(8)68)19-79-25(4)64)81-21-35-41(72)44(40(60-24(3)63)47(88-35)78-16-14-15-57-48(73)53(54,55)56)89-52(50(75)77-13)18-34(83-28(7)67)39(59-23(2)62)46(91-52)43(87-32(11)71)37(85-30(9)69)20-80-26(5)65/h33-47,72H,14-21H2,1-13H3,(H,57,73)(H,58,61)(H,59,62)(H,60,63)/t33-,34-,35+,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,51+,52+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1321.17 g/mol, XLogP of -2.89, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3-hydroxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 177407459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).