methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C46H61Cl3N2O29 — CID 88883421

IUPACmethyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@]3(C(=O)OC)CC(OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C46H61Cl3N2O29/c1-17(52)51-32-28(68-21(5)56)13-45(44(63)64-12,79-36(32)33(70-23(7)58)29(69-22(6)57)14-65-18(2)53)80-38-35(71-24(8)59)31(16-67-20(4)55)75-41(40(38)74-27(11)62)77-34-30(15-66-19(3)54)76-42(78-43(50)46(47,48)49)39(73-26(10)61)37(34)72-25(9)60/h28-42,50H,13-16H2,1-12H3,(H,51,52)/b50-43+/t28?,29-,30?,31?,32-,33-,34-,35+,36?,37?,38?,39?,40?,41+,42-,45+/m1/s1
InChIKeyOGSBHDLSOJBPPU-YWOMZEEDSA-N
MW1212.34 g/mol
LogP-0.06
Rot. Bonds22

About methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 88883421) has the molecular formula C46H61Cl3N2O29 and a molecular weight of 1212.34 g/mol. Its IUPAC name is methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID88883421
Molecular FormulaC46H61Cl3N2O29
Molecular Weight1212.34 g/mol
Exact Mass1210.24
IUPAC Namemethyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@]3(C(=O)OC)CC(OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C46H61Cl3N2O29/c1-17(52)51-32-28(68-21(5)56)13-45(44(63)64-12,79-36(32)33(70-23(7)58)29(69-22(6)57)14-65-18(2)53)80-38-35(71-24(8)59)31(16-67-20(4)55)75-41(40(38)74-27(11)62)77-34-30(15-66-19(3)54)76-42(78-43(50)46(47,48)49)39(73-26(10)61)37(34)72-25(9)60/h28-42,50H,13-16H2,1-12H3,(H,51,52)/b50-43+/t28?,29-,30?,31?,32-,33-,34-,35+,36?,37?,38?,39?,40?,41+,42-,45+/m1/s1
InChIKeyOGSBHDLSOJBPPU-YWOMZEEDSA-N
XLogP-0.06
TPSA397.63 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

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,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)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 54756685
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 (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate
CID 23662859
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
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)-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 (2S,5S,6R)-2-[(3S,4S,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3S,6R)-2-(benzoyloxymethyl)-4,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-4,5-dimethyloxane-2-carboxylate
CID 58519163
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-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 88883421) is methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is [H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(O[C@]3(C(=O)OC)CC(OC(C)=O)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O3)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is OGSBHDLSOJBPPU-YWOMZEEDSA-N. The full InChI is InChI=1S/C46H61Cl3N2O29/c1-17(52)51-32-28(68-21(5)56)13-45(44(63)64-12,79-36(32)33(70-23(7)58)29(69-22(6)57)14-65-18(2)53)80-38-35(71-24(8)59)31(16-67-20(4)55)75-41(40(38)74-27(11)62)77-34-30(15-66-19(3)54)76-42(78-43(50)46(47,48)49)39(73-26(10)61)37(34)72-25(9)60/h28-42,50H,13-16H2,1-12H3,(H,51,52)/b50-43+/t28?,29-,30?,31?,32-,33-,34-,35+,36?,37?,38?,39?,40?,41+,42-,45+/m1/s1.
What are the key properties of methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1212.34 g/mol, XLogP of -0.06, 22 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-acetamido-4-acetyloxy-2-[(3S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 88883421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).