acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C202H323N5O50 — CID 158974637

About acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 158974637) has the molecular formula C202H323N5O50 and a molecular weight of 3621.79 g/mol. Its IUPAC name is acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 158974637
• Molecular Formula: C202H323N5O50
• Molecular Weight: 3621.79 g/mol
• Exact Mass: 3619.29
• IUPAC Name: acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C=CC(C)OC.C=CC1O[C@H]2C[C@H]3OC[C@@]3(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.CC(=O)OC(C)=O.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@]2(C(C)(C)O)C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@H](O)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C
• InChI: InChI=1S/C44H63NO11.C41H61NO11.C37H63NO7.C36H61NO8.C35H59NO9.C5H10O.C4H6O3/c1-13-31-53-30-20-29-42(11,22-51-29)34-36(55-37(47)26-17-15-14-16-18-26)44(41(9,10)50)21-28(24(4)32(44)25(5)35(54-31)43(30,34)12)52-38(48)33(46)27(19-23(2)3)45-39(49)56-40(6,7)8;1-21(2)17-25(42-36(48)53-37(5,6)7)30(44)35(47)51-26-19-41(38(8,9)49)29(22(26)3)23(4)32(45)40(11)27(43)18-28-39(10,20-50-28)31(40)33(41)52-34(46)24-15-13-12-14-16-24;1-19(2)15-25(38-32(41)45-33(8,9)10)21(4)31(40)44-26-17-37(42)24(7)29-35(13)18-43-27(35)16-20(3)36(29,14)30(39)23(6)28(22(26)5)34(37,11)12;1-18(2)14-23(37-31(41)45-32(7,8)9)20(4)30(40)44-24-16-36(42)22(6)28-34(12)17-43-25(34)15-19(3)35(28,13)29(39)27(38)26(21(24)5)33(36,10)11;1-17(2)13-21(36-30(41)45-31(6,7)8)26(38)29(40)44-22-15-35(42)20(5)27-33(11)16-43-24(33)14-23(37)34(27,12)28(39)19(4)25(18(22)3)32(35,9)10;1-4-5(2)6-3;1-3(5)7-4(2)6/h13-18,23,25,27-31,33-36,46,50H,1,19-22H2,2-12H3,(H,45,49);12-16,21,23,25-28,30-33,43-45,49H,17-20H2,1-11H3,(H,42,48);19-21,23-27,29-30,39,42H,15-18H2,1-14H3,(H,38,41);18-20,22-25,27-29,38-39,42H,14-17H2,1-13H3,(H,37,41);17,19-24,26-28,37-39,42H,13-16H2,1-12H3,(H,36,41);4-5H,1H2,2-3H3;1-2H3/t25-,27-,28-,29+,30-,31?,33+,34+,35-,36-,42+,43+,44-;23-,25-,26-,27-,28+,30+,31+,32-,33-,39+,40+,41-;20-,21+,23-,24-,25-,26-,27+,29+,30-,35+,36+,37+;19-,20+,22-,23-,24-,25+,27-,28+,29-,34+,35+,36+;19-,20-,21-,22-,23-,24+,26+,27+,28-,33+,34+,35+;;/m00000../s1
• InChIKey: JOFTWLAMWDSGJR-QMYLHKBJSA-N
• XLogP: 28.46
• TPSA: 796.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 50
• Rotatable Bonds: 39
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3621.79
LogP ≤ 5	28.46
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 158974637) is acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=CC(C)OC.C=CC1O[C@H]2C[C@H]3OC[C@@]3(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.CC(=O)OC(C)=O.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@H](C)[C@H](O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@]2(C(C)(C)O)C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@H](O)[C@H](O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.

What is the InChIKey of acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is JOFTWLAMWDSGJR-QMYLHKBJSA-N. The full InChI is InChI=1S/C44H63NO11.C41H61NO11.C37H63NO7.C36H61NO8.C35H59NO9.C5H10O.C4H6O3/c1-13-31-53-30-20-29-42(11,22-51-29)34-36(55-37(47)26-17-15-14-16-18-26)44(41(9,10)50)21-28(24(4)32(44)25(5)35(54-31)43(30,34)12)52-38(48)33(46)27(19-23(2)3)45-39(49)56-40(6,7)8;1-21(2)17-25(42-36(48)53-37(5,6)7)30(44)35(47)51-26-19-41(38(8,9)49)29(22(26)3)23(4)32(45)40(11)27(43)18-28-39(10,20-50-28)31(40)33(41)52-34(46)24-15-13-12-14-16-24;1-19(2)15-25(38-32(41)45-33(8,9)10)21(4)31(40)44-26-17-37(42)24(7)29-35(13)18-43-27(35)16-20(3)36(29,14)30(39)23(6)28(22(26)5)34(37,11)12;1-18(2)14-23(37-31(41)45-32(7,8)9)20(4)30(40)44-24-16-36(42)22(6)28-34(12)17-43-25(34)15-19(3)35(28,13)29(39)27(38)26(21(24)5)33(36,10)11;1-17(2)13-21(36-30(41)45-31(6,7)8)26(38)29(40)44-22-15-35(42)20(5)27-33(11)16-43-24(33)14-23(37)34(27,12)28(39)19(4)25(18(22)3)32(35,9)10;1-4-5(2)6-3;1-3(5)7-4(2)6/h13-18,23,25,27-31,33-36,46,50H,1,19-22H2,2-12H3,(H,45,49);12-16,21,23,25-28,30-33,43-45,49H,17-20H2,1-11H3,(H,42,48);19-21,23-27,29-30,39,42H,15-18H2,1-14H3,(H,38,41);18-20,22-25,27-29,38-39,42H,14-17H2,1-13H3,(H,37,41);17,19-24,26-28,37-39,42H,13-16H2,1-12H3,(H,36,41);4-5H,1H2,2-3H3;1-2H3/t25-,27-,28-,29+,30-,31?,33+,34+,35-,36-,42+,43+,44-;23-,25-,26-,27-,28+,30+,31+,32-,33-,39+,40+,41-;20-,21+,23-,24-,25-,26-,27+,29+,30-,35+,36+,37+;19-,20+,22-,23-,24-,25+,27-,28+,29-,34+,35+,36+;19-,20-,21-,22-,23-,24+,26+,27+,28-,33+,34+,35+;;/m00000../s1.

What are the key properties of acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 3621.79 g/mol, XLogP of 28.46, 39 rotatable bonds, 20 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-9,11-dihydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,8,10,16-tetramethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate;[(1R,2S,3S,4R,7R,9S,10R,11S,12S,15S)-1,11-dihydroxy-2,4,9,10,12,14,17,17-octamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2R,5R,7S,11S,12S,15S,17S,18S,19S)-9-ethenyl-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-2,12,14,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate;3-methoxybut-1-ene;[(1R,2S,3S,4R,7R,9S,10R,11R,12S,15S)-1,11,12-trihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;[(1R,2S,3R,4R,7R,9S,10S,11S,12S,15S)-1,9,11-trihydroxy-2,4,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 158974637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).