Question 1

What is the IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen?

Accepted Answer

The IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen (CID 158217755) is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen.

Question 2

What is the SMILES notation for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen?

Accepted Answer

The canonical SMILES for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen is COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)CNN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CN[C@H](C(N)=O)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

Question 3

What is the InChIKey of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen?

Accepted Answer

The InChIKey is GCWHUXRCXLVOCP-KHEIEHEXSA-N. The full InChI is InChI=1S/C39H59N5O11.C36H61N5O11.C35H59N5O11.C35H53N3O9.C32H53N5O11.C31H53N3O9.C28H47N3O9.7H2/c1-26(2)12-13-32-38(3,55-32)36-35(50-4)31(14-15-39(36)25-53-39)54-34(48)11-8-17-51-19-20-52-18-16-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-9-6-5-7-10-27;1-23(2)9-10-29-35(5,52-29)33-32(47-6)28(11-12-36(33)22-50-36)51-31(45)8-7-14-48-16-17-49-15-13-39-30(44)21-38-19-26(42)27(43)20-40-34(46)25(41-37)18-24(3)4;1-22(2)9-10-27-34(5,51-27)32-31(46-6)26(11-12-35(32)21-49-35)50-29(44)8-7-14-47-16-17-48-15-13-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4;1-24(2)12-13-28-34(3,47-28)32-31(42-4)27(14-15-35(32)23-45-35)46-30(40)11-8-17-43-19-20-44-18-16-37-29(39)22-38-26(33(36)41)21-25-9-6-5-7-10-25;1-21(2)7-8-25-31(3,48-25)30-29(43-4)24(9-10-32(30)20-46-32)47-28(42)6-5-12-44-14-15-45-13-11-35-26(40)18-34-16-22(38)23(39)17-36-27(41)19-37-33;1-20(2)9-10-23-30(5,43-23)28-27(38-6)22(11-12-31(28)19-41-31)42-25(36)8-7-14-39-16-17-40-15-13-33-24(35)18-34-26(21(3)4)29(32)37;1-19(2)7-8-21-27(3,40-21)26-25(35-4)20(9-10-28(26)18-38-28)39-24(34)6-5-12-36-14-15-37-13-11-31-23(33)17-30-16-22(29)32;;;;;;;/h5-7,9-10,12,28,31-32,35-36,41,44H,8,11,13-25,40H2,1-4H3,(H,42,47)(H,43,49);9,24-25,28-29,32-33,38,41H,7-8,10-22,37H2,1-6H3,(H,39,44)(H,40,46);9,23,26-27,30-32,37,40H,7-8,10-21,36H2,1-6H3,(H,38,43)(H,39,45);5-7,9-10,12,26-28,31-32,38H,8,11,13-23H2,1-4H3,(H2,36,41)(H,37,39);7,24-25,29-30,34,37H,5-6,8-20,33H2,1-4H3,(H,35,40)(H,36,41);9,21-23,26-28,34H,7-8,10-19H2,1-6H3,(H2,32,37)(H,33,35);7,20-21,25-26,30H,5-6,8-18H2,1-4H3,(H2,29,32)(H,31,33);7*1H/t28-,31?,32+,35?,36?,38?,39-;25-,28?,29+,32?,33?,35?,36-;26?,27-,30+,31?,32?,34?,35+;26-,27?,28+,31?,32?,34?,35-;24?,25-,29?,30?,31?,32+;22?,23-,26+,27?,28?,30?,31+;20?,21-,25?,26?,27?,28+;;;;;;;/m0010111......./s1.

Question 4

What are the key properties of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen?

Accepted Answer

[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen has a molecular weight of 4778.92 g/mol, XLogP of 5.61, 161 rotatable bonds, 29 hydrogen bond donors, and 86 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen is sourced from PubChem (CID 158217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen
PubChem CID	158217755
Molecular Formula	C236H399N29O71
Molecular Weight	4778.92 g/mol
Exact Mass	4775.85
IUPAC Name	[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]ethoxy]ethoxy]butanoate;molecular hydrogen
SMILES	COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)CNN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CNCC(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCOCCOCCNC(=O)CN[C@H](C(N)=O)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChI	InChI=1S/C39H59N5O11.C36H61N5O11.C35H59N5O11.C35H53N3O9.C32H53N5O11.C31H53N3O9.C28H47N3O9.7H2/c1-26(2)12-13-32-38(3,55-32)36-35(50-4)31(14-15-39(36)25-53-39)54-34(48)11-8-17-51-19-20-52-18-16-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-9-6-5-7-10-27;1-23(2)9-10-29-35(5,52-29)33-32(47-6)28(11-12-36(33)22-50-36)51-31(45)8-7-14-48-16-17-49-15-13-39-30(44)21-38-19-26(42)27(43)20-40-34(46)25(41-37)18-24(3)4;1-22(2)9-10-27-34(5,51-27)32-31(46-6)26(11-12-35(32)21-49-35)50-29(44)8-7-14-47-16-17-48-15-13-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4;1-24(2)12-13-28-34(3,47-28)32-31(42-4)27(14-15-35(32)23-45-35)46-30(40)11-8-17-43-19-20-44-18-16-37-29(39)22-38-26(33(36)41)21-25-9-6-5-7-10-25;1-21(2)7-8-25-31(3,48-25)30-29(43-4)24(9-10-32(30)20-46-32)47-28(42)6-5-12-44-14-15-45-13-11-35-26(40)18-34-16-22(38)23(39)17-36-27(41)19-37-33;1-20(2)9-10-23-30(5,43-23)28-27(38-6)22(11-12-31(28)19-41-31)42-25(36)8-7-14-39-16-17-40-15-13-33-24(35)18-34-26(21(3)4)29(32)37;1-19(2)7-8-21-27(3,40-21)26-25(35-4)20(9-10-28(26)18-38-28)39-24(34)6-5-12-36-14-15-37-13-11-31-23(33)17-30-16-22(29)32;;;;;;;/h5-7,9-10,12,28,31-32,35-36,41,44H,8,11,13-25,40H2,1-4H3,(H,42,47)(H,43,49);9,24-25,28-29,32-33,38,41H,7-8,10-22,37H2,1-6H3,(H,39,44)(H,40,46);9,23,26-27,30-32,37,40H,7-8,10-21,36H2,1-6H3,(H,38,43)(H,39,45);5-7,9-10,12,26-28,31-32,38H,8,11,13-23H2,1-4H3,(H2,36,41)(H,37,39);7,24-25,29-30,34,37H,5-6,8-20,33H2,1-4H3,(H,35,40)(H,36,41);9,21-23,26-28,34H,7-8,10-19H2,1-6H3,(H2,32,37)(H,33,35);7,20-21,25-26,30H,5-6,8-18H2,1-4H3,(H2,29,32)(H,31,33);7*1H/t28-,31?,32+,35?,36?,38?,39-;25-,28?,29+,32?,33?,35?,36-;26?,27-,30+,31?,32?,34?,35+;26-,27?,28+,31?,32?,34?,35-;24?,25-,29?,30?,31?,32+;22?,23-,26+,27?,28?,30?,31+;20?,21-,25?,26?,27?,28+;;;;;;;/m0010111......./s1
InChIKey	GCWHUXRCXLVOCP-KHEIEHEXSA-N
XLogP	5.61
TPSA	1375.69 Å²
H-Bond Donors	29
H-Bond Acceptors	86
Rotatable Bonds	161
Heavy Atoms	336
Complexity	—

Rule	Value
MW ≤ 500	4778.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	86

Molecular Properties

Lipinski Rule of Five

Related Compounds

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