About [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 157354452) has the molecular formula C156H193N3O39
and a molecular weight of 2734.24 g/mol. Its IUPAC name is [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
Frequently Asked Questions
What is the IUPAC name of [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 157354452) is [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is 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)c1ccccc1)[C@]1(C)CO[C@@H]1C[C@@H]3O.COc1ccc(C2O[C@@H](OC=O)[C@H](CC(C)C)N2C(=O)OCc2ccccc2)cc1.COc1ccc(C2O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](O)C(C)=C([C@H](C)[C@H](O2)[C@]34C)C5(C)C)cc1.COc1ccc(C2O[C@H]3C[C@H]4OC[C@@]4(OC(C)=O)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)c6ccccc6)C(C)=C([C@H](C)[C@H](O2)[C@]34C)C5(C)C)cc1.
What is the InChIKey of [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is BHXNEOJUHRUPHR-YSPMQZLASA-N. The full InChI is InChI=1S/C52H63NO13.C43H57NO10.C38H46O10.C23H27NO6/c1-28(2)24-36(53-45(56)32-16-12-10-13-17-32)41(55)47(58)62-37-26-52(59)44(64-46(57)33-18-14-11-15-19-33)42-50(8)38(25-39-51(42,27-61-39)66-31(5)54)63-48(34-20-22-35(60-9)23-21-34)65-43(50)30(4)40(29(37)3)49(52,6)7;1-23(2)19-28(44-37(48)26-15-11-9-12-16-26)33(46)39(50)53-29-21-43(40(5,6)51)32(24(29)3)25(4)35(47)42(8)30(45)20-31-41(7,22-52-31)34(42)36(43)54-38(49)27-17-13-10-14-18-27;1-20-26(40)18-38(42)32(46-33(41)23-11-9-8-10-12-23)30-36(6)27(17-28-37(30,19-44-28)48-22(3)39)45-34(24-13-15-25(43-7)16-14-24)47-31(36)21(2)29(20)35(38,4)5;1-16(2)13-20-22(29-15-25)30-21(18-9-11-19(27-3)12-10-18)24(20)23(26)28-14-17-7-5-4-6-8-17/h10-23,28,30,36-39,41-44,48,55,59H,24-27H2,1-9H3,(H,53,56);9-18,23,25,28-31,33-36,45-47,51H,19-22H2,1-8H3,(H,44,48);8-16,21,26-28,30-32,34,40,42H,17-19H2,1-7H3;4-12,15-16,20-22H,13-14H2,1-3H3/t30-,36-,37-,38-,39+,41+,42-,43-,44-,48?,50+,51-,52+;25-,28-,29-,30-,31+,33+,34+,35-,36-,41+,42+,43-;21-,26-,27-,28+,30-,31-,32-,34?,36+,37-,38+;20-,21?,22+/m0000/s1.
What are the key properties of [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 2734.24 g/mol, XLogP of 20.48, 35 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-17-hydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,5R,7S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-15,17-dihydroxy-9-(4-methoxyphenyl)-12,14,19,20,20-pentamethyl-4,8,10-trioxapentacyclo[9.7.1.113,17.02,5.07,19]icos-13-en-18-yl] benzoate;[(1R,2S,3S,5S,8S,9S,10S,11S,13R,16R)-5-[(2R,3S)-3-benzamido-2-hydroxy-5-methylhexanoyl]oxy-9,11-dihydroxy-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;benzyl (4S,5S)-5-formyloxy-2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 157354452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).