2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

C223H207N51O34S24 — CID 157064824

IUPAC2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILESCNC[C@H](O)[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)CC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)-c2csc1n2.COc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CN)NC2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CNCCO)NC2=O)cc1
InChIInChI=1S/C57H55N13O9S6.C56H53N13O8S6.C55H51N13O8S6.C55H48N12O9S6/c1-26-9-11-29(12-10-26)17-34-49(77)69-44(27(2)42(73)20-60-15-16-71)57-68-40(25-84-57)55-64-36(21-82-55)46-31(13-14-33(61-46)54-65-37(22-83-54)48(59)76)52-66-39(23-80-52)51(79)63-35(19-43(58)74)56-70-45(28(3)85-56)41(72)18-32(47(75)30-7-5-4-6-8-30)53-67-38(24-81-53)50(78)62-34;1-25-10-12-28(13-11-25)16-33-48(75)68-43(26(2)41(71)19-59-4)56-67-39(24-82-56)54-63-35(20-80-54)45-30(14-15-32(60-45)53-64-36(21-81-53)47(58)74)51-65-38(22-78-51)50(77)62-34(18-42(57)72)55-69-44(27(3)83-55)40(70)17-31(46(73)29-8-6-5-7-9-29)52-66-37(23-79-52)49(76)61-33;1-24-9-11-27(12-10-24)15-32-47(74)67-42(25(2)40(70)18-56)55-66-38(23-81-55)53-62-34(19-79-53)44-29(13-14-31(59-44)52-63-35(20-80-52)46(58)73)50-64-37(21-77-50)49(76)61-33(17-41(57)71)54-68-43(26(3)82-54)39(69)16-30(45(72)28-7-5-4-6-8-28)51-65-36(22-78-51)48(75)60-32;1-24-40(69)18-67-44(24)54-65-38(23-81-54)52-61-34(19-79-52)43-29(13-14-31(58-43)51-62-35(20-80-51)46(57)72)49-63-36(21-77-49)47(73)59-32(17-41(56)70)53-66-42(25(2)82-53)39(68)16-30(45(71)27-7-5-4-6-8-27)50-64-37(22-78-50)48(74)60-33(55(67)75)15-26-9-11-28(76-3)12-10-26/h4-14,21-25,27,32,34-35,42,44,47,60,71,73,75H,15-20H2,1-3H3,(H2,58,74)(H2,59,76)(H,62,78)(H,63,79)(H,69,77);5-15,20-24,26,31,33-34,41,43,46,59,71,73H,16-19H2,1-4H3,(H2,57,72)(H2,58,74)(H,61,76)(H,62,77)(H,68,75);4-14,19-23,25,30,32-33,40,42,45,70,72H,15-18,56H2,1-3H3,(H2,57,71)(H2,58,73)(H,60,75)(H,61,76)(H,67,74);4-14,19-24,30,32-33,40,44-45,69,71H,15-18H2,1-3H3,(H2,56,70)(H2,57,72)(H,59,73)(H,60,74)/t27-,32-,34-,35-,42-,44-,47+;26-,31-,33-,34-,41-,43-,46+;25-,30-,32-,33-,40-,42-,45+;24-,30-,32-,33-,40-,44-,45+/m0000/s1
InChIKeyABTGMVFHHUHUFZ-YDXWBPDVSA-N
MW4915.04 g/mol
LogP28.79
Rot. Bonds46

About 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide (PubChem CID 157064824) has the molecular formula C223H207N51O34S24 and a molecular weight of 4915.04 g/mol. Its IUPAC name is 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
PubChem CID157064824
Molecular FormulaC223H207N51O34S24
Molecular Weight4915.04 g/mol
Exact Mass4909.93
IUPAC Name2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILESCNC[C@H](O)[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)CC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)-c2csc1n2.COc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CN)NC2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CNCCO)NC2=O)cc1
InChIInChI=1S/C57H55N13O9S6.C56H53N13O8S6.C55H51N13O8S6.C55H48N12O9S6/c1-26-9-11-29(12-10-26)17-34-49(77)69-44(27(2)42(73)20-60-15-16-71)57-68-40(25-84-57)55-64-36(21-82-55)46-31(13-14-33(61-46)54-65-37(22-83-54)48(59)76)52-66-39(23-80-52)51(79)63-35(19-43(58)74)56-70-45(28(3)85-56)41(72)18-32(47(75)30-7-5-4-6-8-30)53-67-38(24-81-53)50(78)62-34;1-25-10-12-28(13-11-25)16-33-48(75)68-43(26(2)41(71)19-59-4)56-67-39(24-82-56)54-63-35(20-80-54)45-30(14-15-32(60-45)53-64-36(21-81-53)47(58)74)51-65-38(22-78-51)50(77)62-34(18-42(57)72)55-69-44(27(3)83-55)40(70)17-31(46(73)29-8-6-5-7-9-29)52-66-37(23-79-52)49(76)61-33;1-24-9-11-27(12-10-24)15-32-47(74)67-42(25(2)40(70)18-56)55-66-38(23-81-55)53-62-34(19-79-53)44-29(13-14-31(59-44)52-63-35(20-80-52)46(58)73)50-64-37(21-77-50)49(76)61-33(17-41(57)71)54-68-43(26(3)82-54)39(69)16-30(45(72)28-7-5-4-6-8-28)51-65-36(22-78-51)48(75)60-32;1-24-40(69)18-67-44(24)54-65-38(23-81-54)52-61-34(19-79-52)43-29(13-14-31(58-43)51-62-35(20-80-51)46(57)72)49-63-36(21-77-49)47(73)59-32(17-41(56)70)53-66-42(25(2)82-53)39(68)16-30(45(71)27-7-5-4-6-8-27)50-64-37(22-78-50)48(74)60-33(55(67)75)15-26-9-11-28(76-3)12-10-26/h4-14,21-25,27,32,34-35,42,44,47,60,71,73,75H,15-20H2,1-3H3,(H2,58,74)(H2,59,76)(H,62,78)(H,63,79)(H,69,77);5-15,20-24,26,31,33-34,41,43,46,59,71,73H,16-19H2,1-4H3,(H2,57,72)(H2,58,74)(H,61,76)(H,62,77)(H,68,75);4-14,19-23,25,30,32-33,40,42,45,70,72H,15-18,56H2,1-3H3,(H2,57,71)(H2,58,73)(H,60,75)(H,61,76)(H,67,74);4-14,19-24,30,32-33,40,44-45,69,71H,15-18H2,1-3H3,(H2,56,70)(H2,57,72)(H,59,73)(H,60,74)/t27-,32-,34-,35-,42-,44-,47+;26-,31-,33-,34-,41-,43-,46+;25-,30-,32-,33-,40-,42-,45+;24-,30-,32-,33-,40-,44-,45+/m0000/s1
InChIKeyABTGMVFHHUHUFZ-YDXWBPDVSA-N
XLogP28.79
TPSA1355.71 Ų
H-Bond Donors31
H-Bond Acceptors89
Rotatable Bonds46
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004915.04
LogP ≤ 528.79
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1089

Analyze 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide (CID 157064824) is 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide is CNC[C@H](O)[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)CC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)-c2csc1n2.COc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CN)NC2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@H]([C@@H](C)[C@@H](O)CNCCO)NC2=O)cc1.
What is the InChIKey of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ABTGMVFHHUHUFZ-YDXWBPDVSA-N. The full InChI is InChI=1S/C57H55N13O9S6.C56H53N13O8S6.C55H51N13O8S6.C55H48N12O9S6/c1-26-9-11-29(12-10-26)17-34-49(77)69-44(27(2)42(73)20-60-15-16-71)57-68-40(25-84-57)55-64-36(21-82-55)46-31(13-14-33(61-46)54-65-37(22-83-54)48(59)76)52-66-39(23-80-52)51(79)63-35(19-43(58)74)56-70-45(28(3)85-56)41(72)18-32(47(75)30-7-5-4-6-8-30)53-67-38(24-81-53)50(78)62-34;1-25-10-12-28(13-11-25)16-33-48(75)68-43(26(2)41(71)19-59-4)56-67-39(24-82-56)54-63-35(20-80-54)45-30(14-15-32(60-45)53-64-36(21-81-53)47(58)74)51-65-38(22-78-51)50(77)62-34(18-42(57)72)55-69-44(27(3)83-55)40(70)17-31(46(73)29-8-6-5-7-9-29)52-66-37(23-79-52)49(76)61-33;1-24-9-11-27(12-10-24)15-32-47(74)67-42(25(2)40(70)18-56)55-66-38(23-81-55)53-62-34(19-79-53)44-29(13-14-31(59-44)52-63-35(20-80-52)46(58)73)50-64-37(21-77-50)49(76)61-33(17-41(57)71)54-68-43(26(3)82-54)39(69)16-30(45(72)28-7-5-4-6-8-28)51-65-36(22-78-51)48(75)60-32;1-24-40(69)18-67-44(24)54-65-38(23-81-54)52-61-34(19-79-52)43-29(13-14-31(58-43)51-62-35(20-80-51)46(57)72)49-63-36(21-77-49)47(73)59-32(17-41(56)70)53-66-42(25(2)82-53)39(68)16-30(45(71)27-7-5-4-6-8-27)50-64-37(22-78-50)48(74)60-33(55(67)75)15-26-9-11-28(76-3)12-10-26/h4-14,21-25,27,32,34-35,42,44,47,60,71,73,75H,15-20H2,1-3H3,(H2,58,74)(H2,59,76)(H,62,78)(H,63,79)(H,69,77);5-15,20-24,26,31,33-34,41,43,46,59,71,73H,16-19H2,1-4H3,(H2,57,72)(H2,58,74)(H,61,76)(H,62,77)(H,68,75);4-14,19-23,25,30,32-33,40,42,45,70,72H,15-18,56H2,1-3H3,(H2,57,71)(H2,58,73)(H,60,75)(H,61,76)(H,67,74);4-14,19-24,30,32-33,40,44-45,69,71H,15-18H2,1-3H3,(H2,56,70)(H2,57,72)(H,59,73)(H,60,74)/t27-,32-,34-,35-,42-,44-,47+;26-,31-,33-,34-,41-,43-,46+;25-,30-,32-,33-,40-,42-,45+;24-,30-,32-,33-,40-,44-,45+/m0000/s1.
What are the key properties of 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide?
2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 4915.04 g/mol, XLogP of 28.79, 46 rotatable bonds, 31 hydrogen bond donors, and 89 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(18S,25S,32S,35S)-35-[(2R,3R)-4-amino-3-hydroxybutan-2-yl]-18-(2-amino-2-oxoethyl)-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide;2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-12-[(4-methoxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide;2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-35-[(2R,3R)-3-hydroxy-4-(methylamino)butan-2-yl]-25-[(S)-hydroxy(phenyl)methyl]-21-methyl-32-[(4-methylphenyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157064824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).