methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C74H108FNO24 — CID 159903120

IUPACmethyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(C)=O)[C@H](C)C3C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N[C@H]3C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C74H108FNO24/c1-18-51-59(98-71-63(96-67(80)50-29-25-22-26-30-50)41(9)38(6)57(94-71)35-86-74(72(81)83-17)31-54-58(76-73(82)95-54)65(100-74)64(89-48(16)79)53(20-3)87-46(14)77)42(10)44(12)68(91-51)85-34-56-36(4)39(7)61(66(75)90-56)99-69-45(13)43(11)60(52(19-2)92-69)97-70-62(88-47(15)78)40(8)37(5)55(93-70)33-84-32-49-27-23-21-24-28-49/h21-30,36-45,51-66,68-71H,18-20,31-35H2,1-17H3,(H,76,82)/t36-,37+,38+,39-,40-,41-,42+,43+,44?,45?,51?,52?,53+,54+,55?,56?,57?,58+,59-,60-,61?,62?,63?,64+,65?,66-,68+,69-,70-,71-,74+/m0/s1
InChIKeyNWFGCSIMPZPWJG-UQMVWERWSA-N
MW1414.66 g/mol
LogP9.73
Rot. Bonds27

About methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 159903120) has the molecular formula C74H108FNO24 and a molecular weight of 1414.66 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID159903120
Molecular FormulaC74H108FNO24
Molecular Weight1414.66 g/mol
Exact Mass1413.72
IUPAC Namemethyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(C)=O)[C@H](C)C3C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N[C@H]3C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C74H108FNO24/c1-18-51-59(98-71-63(96-67(80)50-29-25-22-26-30-50)41(9)38(6)57(94-71)35-86-74(72(81)83-17)31-54-58(76-73(82)95-54)65(100-74)64(89-48(16)79)53(20-3)87-46(14)77)42(10)44(12)68(91-51)85-34-56-36(4)39(7)61(66(75)90-56)99-69-45(13)43(11)60(52(19-2)92-69)97-70-62(88-47(15)78)40(8)37(5)55(93-70)33-84-32-49-27-23-21-24-28-49/h21-30,36-45,51-66,68-71H,18-20,31-35H2,1-17H3,(H,76,82)/t36-,37+,38+,39-,40-,41-,42+,43+,44?,45?,51?,52?,53+,54+,55?,56?,57?,58+,59-,60-,61?,62?,63?,64+,65?,66-,68+,69-,70-,71-,74+/m0/s1
InChIKeyNWFGCSIMPZPWJG-UQMVWERWSA-N
XLogP9.73
TPSA280.59 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.66
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 159903120) is methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is CCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(C)=O)[C@H](C)C3C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(CO[C@]2(C(=O)OC)C[C@H]3OC(=O)N[C@H]3C([C@H](OC(C)=O)[C@@H](CC)OC(C)=O)O2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is NWFGCSIMPZPWJG-UQMVWERWSA-N. The full InChI is InChI=1S/C74H108FNO24/c1-18-51-59(98-71-63(96-67(80)50-29-25-22-26-30-50)41(9)38(6)57(94-71)35-86-74(72(81)83-17)31-54-58(76-73(82)95-54)65(100-74)64(89-48(16)79)53(20-3)87-46(14)77)42(10)44(12)68(91-51)85-34-56-36(4)39(7)61(66(75)90-56)99-69-45(13)43(11)60(52(19-2)92-69)97-70-62(88-47(15)78)40(8)37(5)55(93-70)33-84-32-49-27-23-21-24-28-49/h21-30,36-45,51-66,68-71H,18-20,31-35H2,1-17H3,(H,76,82)/t36-,37+,38+,39-,40-,41-,42+,43+,44?,45?,51?,52?,53+,54+,55?,56?,57?,58+,59-,60-,61?,62?,63?,64+,65?,66-,68+,69-,70-,71-,74+/m0/s1.
What are the key properties of methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 1414.66 g/mol, XLogP of 9.73, 27 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-6-[[(3R,4S,6S)-6-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-benzoyloxy-3,4-dimethyloxan-2-yl]methoxy]-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 159903120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).