About (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate
(2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate (PubChem CID 159548883) has the molecular formula C130H170N18O35S
and a molecular weight of 2576.95 g/mol. Its IUPAC name is (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate.
Frequently Asked Questions
What is the IUPAC name of (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate?
The IUPAC name of (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate (CID 159548883) is (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate.
What is the SMILES notation for (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate?
The canonical SMILES for (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate is CCC1O[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(CC)OC(Sc4ccc(C)cc4)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@H]2C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.CCC1O[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(=O)OC)O[C@@H](O[C@@H]5C(COC(=O)c6ccccc6)O[C@H](C)C(N=[N+]=[N-])[C@H]5C)C(OC(=O)c5ccccc5)[C@H]4C)C(N=[N+]=[N-])[C@H]3C)C(OCc3ccccc3)[C@H]2C)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.COC(=O)C1O[C@@H](O[C@@H]2C(COC(=O)c3ccccc3)O[C@H](OC)C(N=[N+]=[N-])[C@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O.O=C=O.
What is the InChIKey of (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate?
The InChIKey is MFDJBUMYAYBMNF-CDMGTPLZSA-N. The full InChI is InChI=1S/C61H81N9O16.C38H54N6O6S.C30H35N3O11.CO2/c1-12-42-31(3)32(4)46(66-69-63)58(79-42)82-48-35(7)52(75-29-39-23-17-14-18-24-39)60(78-38(48)10)83-49-34(6)47(67-70-64)59(80-43(49)13-2)85-51-36(8)53(81-56(72)41-27-21-16-22-28-41)61(86-54(51)57(73)74-11)84-50-33(5)45(65-68-62)37(9)77-44(50)30-76-55(71)40-25-19-15-20-26-40;1-9-29-22(4)23(5)31(41-43-39)36(47-29)49-33-25(7)35(45-20-27-14-12-11-13-15-27)37(46-26(33)8)50-34-24(6)32(42-44-40)38(48-30(34)10-2)51-28-18-16-21(3)17-19-28;1-16-21(32-33-31)29(39-4)41-20(15-40-26(35)18-11-7-5-8-12-18)23(16)43-30-24(42-27(36)19-13-9-6-10-14-19)17(2)22(34)25(44-30)28(37)38-3;2-1-3/h14-28,31-38,42-54,58-61H,12-13,29-30H2,1-11H3;11-19,22-26,29-38H,9-10,20H2,1-8H3;5-14,16-17,20-25,29-30,34H,15H2,1-4H3;/t31-,32-,33+,34+,35-,36-,37+,38?,42?,43?,44?,45?,46?,47?,48-,49-,50-,51-,52?,53?,54?,58+,59+,60-,61+;22-,23-,24+,25-,26?,29?,30?,31?,32?,33-,34-,35?,36+,37-,38?;16-,17+,20?,21?,22+,23+,24?,25?,29+,30-;/m001./s1.
What are the key properties of (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate?
(2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate has a molecular weight of 2576.95 g/mol, XLogP of 22.56, 45 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate is sourced from PubChem (CID 159548883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).