methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C50H79Cl3N2O24 — CID 121459141

IUPACmethyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOCC1OC(O)[C@@H](OCCCC)[C@@H](OC2OC(CO[C@]3(C(=O)OC)C[C@H]4OC(=O)N(C(C)=O)[C@H]4C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H](OCCCC)C(O)C2NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OCCCC
InChIInChI=1S/C50H79Cl3N2O24/c1-10-14-18-66-23-32-39(68-20-16-12-3)42(43(44(61)75-32)69-21-17-13-4)78-45-35(54-47(63)71-26-50(51,52)53)37(60)38(67-19-15-11-2)34(76-45)25-72-49(46(62)65-9)22-31-36(55(27(5)56)48(64)77-31)41(79-49)40(74-30(8)59)33(73-29(7)58)24-70-28(6)57/h31-45,60-61H,10-26H2,1-9H3,(H,54,63)/t31-,32?,33-,34?,35?,36-,37?,38-,39+,40-,41?,42+,43+,44?,45?,49-/m1/s1
InChIKeyNTJGDGWGJCIZDV-XLEKHYQTSA-N
MW1198.53 g/mol
LogP3.85
Rot. Bonds31

About methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 121459141) has the molecular formula C50H79Cl3N2O24 and a molecular weight of 1198.53 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID121459141
Molecular FormulaC50H79Cl3N2O24
Molecular Weight1198.53 g/mol
Exact Mass1196.41
IUPAC Namemethyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCCCCOCC1OC(O)[C@@H](OCCCC)[C@@H](OC2OC(CO[C@]3(C(=O)OC)C[C@H]4OC(=O)N(C(C)=O)[C@H]4C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H](OCCCC)C(O)C2NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OCCCC
InChIInChI=1S/C50H79Cl3N2O24/c1-10-14-18-66-23-32-39(68-20-16-12-3)42(43(44(61)75-32)69-21-17-13-4)78-45-35(54-47(63)71-26-50(51,52)53)37(60)38(67-19-15-11-2)34(76-45)25-72-49(46(62)65-9)22-31-36(55(27(5)56)48(64)77-31)41(79-49)40(74-30(8)59)33(73-29(7)58)24-70-28(6)57/h31-45,60-61H,10-26H2,1-9H3,(H,54,63)/t31-,32?,33-,34?,35?,36-,37?,38-,39+,40-,41?,42+,43+,44?,45?,49-/m1/s1
InChIKeyNTJGDGWGJCIZDV-XLEKHYQTSA-N
XLogP3.85
TPSA313.67 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,6R,7aS)-3-acetyl-6-[[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-3-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methoxy]-2-oxo-4-[(1R,2S)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 46935375
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
CID 53355851
[3-[(3aR,4R,7aS)-3-acetyl-6-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propoxyoxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]-2,3-diacetyloxypropyl] acetate
CID 122218084
methyl (3aR,4R,6R,7aS)-3-acetyl-6-(2-methylprop-2-enyl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813645
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 (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11073263
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)-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)-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 (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
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)heptadecoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 56954526
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R)-2,3-di(tetradecoxy)propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11051316

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 121459141) is methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is CCCCOCC1OC(O)[C@@H](OCCCC)[C@@H](OC2OC(CO[C@]3(C(=O)OC)C[C@H]4OC(=O)N(C(C)=O)[C@H]4C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)[C@@H](OCCCC)C(O)C2NC(=O)OCC(Cl)(Cl)Cl)[C@H]1OCCCC.
What is the InChIKey of methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is NTJGDGWGJCIZDV-XLEKHYQTSA-N. The full InChI is InChI=1S/C50H79Cl3N2O24/c1-10-14-18-66-23-32-39(68-20-16-12-3)42(43(44(61)75-32)69-21-17-13-4)78-45-35(54-47(63)71-26-50(51,52)53)37(60)38(67-19-15-11-2)34(76-45)25-72-49(46(62)65-9)22-31-36(55(27(5)56)48(64)77-31)41(79-49)40(74-30(8)59)33(73-29(7)58)24-70-28(6)57/h31-45,60-61H,10-26H2,1-9H3,(H,54,63)/t31-,32?,33-,34?,35?,36-,37?,38-,39+,40-,41?,42+,43+,44?,45?,49-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 1198.53 g/mol, XLogP of 3.85, 31 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-3-acetyl-6-[[(3S,5S)-3-butoxy-6-[(3S,4S,5S)-3,5-dibutoxy-2-(butoxymethyl)-6-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methoxy]-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 121459141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).