(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane

C214H356N64O57S2 — CID 158062148

IUPAC(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane
SMILESC.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC[C@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCCCCC(=O)C[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C108H178N32O29S.C105H174N32O28S.CH4/c1-4-74-96(152)124-76(93(113)149)25-11-15-41-139-60-69(135-137-139)56-68(95(151)125-80(29-18-39-119-107(116)117)99(155)126-79(28-17-38-118-106(114)115)97(153)120-65(2)94(150)133-91(66(3)142)105(161)122-74)57-73(145)22-12-16-42-163-45-48-166-51-52-167-49-47-165-44-20-30-86(146)75-24-10-14-40-140-61-70(136-138-140)58-82(121-90(148)63-169-54-53-168-50-46-164-43-19-23-71(143)21-5-7-31-87-92-85(64-170-87)132-108(162)134-92)102(158)127-77(26-6-8-32-88(110)111)100(156)131-84(62-141)104(160)129-81(55-67-33-35-72(144)36-34-67)101(157)130-83(59-89(112)147)103(159)128-78(98(154)123-75)27-9-13-37-109;1-4-71-93(148)122-73(92(110)147)22-11-14-38-137-58-68(133-135-137)54-80(100(155)126-77(26-16-36-116-104(113)114)96(151)123-76(25-15-35-115-103(111)112)94(149)118-63(2)85(143)52-66(56-117-71)64(3)139)120-90(146)61-165-50-48-163-46-45-161-43-42-160-40-18-27-84(142)72-21-10-13-37-136-57-67(132-134-136)53-79(119-89(145)60-164-49-47-162-44-41-159-39-17-20-69(140)19-5-7-28-86-91-83(62-166-86)130-105(158)131-91)99(154)124-74(23-6-8-29-87(107)108)97(152)129-82(59-138)102(157)127-78(51-65-30-32-70(141)33-31-65)98(153)128-81(55-88(109)144)101(156)125-75(95(150)121-72)24-9-12-34-106;/h33-36,60-61,65-66,68,74-85,87,91-92,141-142,144H,4-32,37-59,62-64,109H2,1-3H3,(H3,110,111)(H2,112,147)(H2,113,149)(H,120,153)(H,121,148)(H,122,161)(H,123,154)(H,124,152)(H,125,151)(H,126,155)(H,127,158)(H,128,159)(H,129,160)(H,130,157)(H,131,156)(H,133,150)(H4,114,115,118)(H4,116,117,119)(H2,132,134,162);30-33,57-58,63-64,66,71-83,86,91,117,138-139,141H,4-29,34-56,59-62,106H2,1-3H3,(H3,107,108)(H2,109,144)(H2,110,147)(H,118,149)(H,119,145)(H,120,146)(H,121,150)(H,122,148)(H,123,151)(H,124,154)(H,125,156)(H,126,155)(H,127,157)(H,128,153)(H,129,152)(H4,111,112,115)(H4,113,114,116)(H2,130,131,158);1H4/t65-,66?,68+,74-,75-,76-,77-,78-,79?,80-,81-,82-,83?,84-,85+,87?,91-,92+;63-,64?,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81?,82-,83+,86?,91+;/m00./s1
InChIKeyFKTYGHCVTHRVLO-DHRRSYJISA-N
MW4801.73 g/mol
LogP-12.31
Rot. Bonds124

About (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane

(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane (PubChem CID 158062148) has the molecular formula C214H356N64O57S2 and a molecular weight of 4801.73 g/mol. Its IUPAC name is (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane.

Molecular Properties

Compound Name(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane
PubChem CID158062148
Molecular FormulaC214H356N64O57S2
Molecular Weight4801.73 g/mol
Exact Mass4798.64
IUPAC Name(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane
SMILESC.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC[C@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCCCCC(=O)C[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C108H178N32O29S.C105H174N32O28S.CH4/c1-4-74-96(152)124-76(93(113)149)25-11-15-41-139-60-69(135-137-139)56-68(95(151)125-80(29-18-39-119-107(116)117)99(155)126-79(28-17-38-118-106(114)115)97(153)120-65(2)94(150)133-91(66(3)142)105(161)122-74)57-73(145)22-12-16-42-163-45-48-166-51-52-167-49-47-165-44-20-30-86(146)75-24-10-14-40-140-61-70(136-138-140)58-82(121-90(148)63-169-54-53-168-50-46-164-43-19-23-71(143)21-5-7-31-87-92-85(64-170-87)132-108(162)134-92)102(158)127-77(26-6-8-32-88(110)111)100(156)131-84(62-141)104(160)129-81(55-67-33-35-72(144)36-34-67)101(157)130-83(59-89(112)147)103(159)128-78(98(154)123-75)27-9-13-37-109;1-4-71-93(148)122-73(92(110)147)22-11-14-38-137-58-68(133-135-137)54-80(100(155)126-77(26-16-36-116-104(113)114)96(151)123-76(25-15-35-115-103(111)112)94(149)118-63(2)85(143)52-66(56-117-71)64(3)139)120-90(146)61-165-50-48-163-46-45-161-43-42-160-40-18-27-84(142)72-21-10-13-37-136-57-67(132-134-136)53-79(119-89(145)60-164-49-47-162-44-41-159-39-17-20-69(140)19-5-7-28-86-91-83(62-166-86)130-105(158)131-91)99(154)124-74(23-6-8-29-87(107)108)97(152)129-82(59-138)102(157)127-78(51-65-30-32-70(141)33-31-65)98(153)128-81(55-88(109)144)101(156)125-75(95(150)121-72)24-9-12-34-106;/h33-36,60-61,65-66,68,74-85,87,91-92,141-142,144H,4-32,37-59,62-64,109H2,1-3H3,(H3,110,111)(H2,112,147)(H2,113,149)(H,120,153)(H,121,148)(H,122,161)(H,123,154)(H,124,152)(H,125,151)(H,126,155)(H,127,158)(H,128,159)(H,129,160)(H,130,157)(H,131,156)(H,133,150)(H4,114,115,118)(H4,116,117,119)(H2,132,134,162);30-33,57-58,63-64,66,71-83,86,91,117,138-139,141H,4-29,34-56,59-62,106H2,1-3H3,(H3,107,108)(H2,109,144)(H2,110,147)(H,118,149)(H,119,145)(H,120,146)(H,121,150)(H,122,148)(H,123,151)(H,124,154)(H,125,156)(H,126,155)(H,127,157)(H,128,153)(H,129,152)(H4,111,112,115)(H4,113,114,116)(H2,130,131,158);1H4/t65-,66?,68+,74-,75-,76-,77-,78-,79?,80-,81-,82-,83?,84-,85+,87?,91-,92+;63-,64?,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81?,82-,83+,86?,91+;/m00./s1
InChIKeyFKTYGHCVTHRVLO-DHRRSYJISA-N
XLogP-12.31
TPSA1869.39 Ų
H-Bond Donors58
H-Bond Acceptors80
Rotatable Bonds124
Heavy Atoms337
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004801.73
LogP ≤ 5-12.31
H-Bond Donors ≤ 558
H-Bond Acceptors ≤ 1080

Analyze (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane with MolForge

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Related Compounds

(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[[(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 170196552
(6S,9S,18S,21S,24S,27S)-27-[[4-[(6S,9S,12S,15S,18S,21S,24R)-24-[3-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutanoyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
CID 158751408
(6S,9S,18S,21S,24S,27S)-27-[[2-[2-[2-[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(4-aminobutyl)-24-(3-amino-3-oxopropyl)-18-(1H-imidazol-4-ylmethyl)-8,14,17,20,23,26-hexaoxo-1,7,13,16,19,22,25,30,31-nonazatricyclo[27.2.1.09,13]dotriaconta-29(32),30-diene-6-carboxamide
CID 170196847
(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[2-[2-[[(6S,15S,18S,21S,24S)-18-(4-aminobutyl)-21-(3-amino-3-oxopropyl)-6-carbamoyl-15-(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-10-propyl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-2-oxoethoxy]ethyl]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 170196657
(3R,6R,12R,15R,18R,21R,24S)-3-[3-[2-[2-[2-[2-[4-[(6S,9S,15S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-15-(3-carbamimidamidopropyl)-9,21-bis(1H-imidazol-4-ylmethyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopropyl]-21-benzyl-18-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-4,7,13,16,19,22-hexaoxo-5,8,14,17,20,23,29,30,31-nonazatricyclo[27.2.1.08,12]dotriaconta-1(32),30-diene-24-carboxamide;propane
CID 157441688
(6S,9S,12S,15S,18S,21S,24S)-N-[3-[2-[2-[3-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-24-amino-18,21-bis[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 126617444
(6S,9R,12R,15R,18R,21R,24S)-21-(2-amino-2-oxoethyl)-15-benzyl-12-[3-(diaminomethylideneamino)propyl]-18-(hydroxymethyl)-9-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-24-[[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 155331050
(6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
CID 161418212
(2R)-5-[2-[2-[2-[2-[[(5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(6S,9R,12R,15S,18R,21R,24S)-15-(3-carbamimidamidopropyl)-6-carbamoyl-18-(2-carboxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-21-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;(2R)-5-[2-[2-[2-[2-[4-[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[[(6S,9R,12R,15S,18R,21R,24S)-15-(3-carbamimidamidopropyl)-6-carbamoyl-18-(2-carboxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-21-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid;bis(carbon dioxide)
CID 165109891
(6S,9R,12S,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 155330891
(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 155331039
(6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
CID 167639875

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane?
The IUPAC name of (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane (CID 158062148) is (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane.
What is the SMILES notation for (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane?
The canonical SMILES for (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane is C.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCC(=O)N[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC[C@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](NC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(=O)CCCOCCOCCOCCOCCCCC(=O)C[C@H]2Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CC)NC(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@H](CCCCN)NC(=O)C(CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane?
The InChIKey is FKTYGHCVTHRVLO-DHRRSYJISA-N. The full InChI is InChI=1S/C108H178N32O29S.C105H174N32O28S.CH4/c1-4-74-96(152)124-76(93(113)149)25-11-15-41-139-60-69(135-137-139)56-68(95(151)125-80(29-18-39-119-107(116)117)99(155)126-79(28-17-38-118-106(114)115)97(153)120-65(2)94(150)133-91(66(3)142)105(161)122-74)57-73(145)22-12-16-42-163-45-48-166-51-52-167-49-47-165-44-20-30-86(146)75-24-10-14-40-140-61-70(136-138-140)58-82(121-90(148)63-169-54-53-168-50-46-164-43-19-23-71(143)21-5-7-31-87-92-85(64-170-87)132-108(162)134-92)102(158)127-77(26-6-8-32-88(110)111)100(156)131-84(62-141)104(160)129-81(55-67-33-35-72(144)36-34-67)101(157)130-83(59-89(112)147)103(159)128-78(98(154)123-75)27-9-13-37-109;1-4-71-93(148)122-73(92(110)147)22-11-14-38-137-58-68(133-135-137)54-80(100(155)126-77(26-16-36-116-104(113)114)96(151)123-76(25-15-35-115-103(111)112)94(149)118-63(2)85(143)52-66(56-117-71)64(3)139)120-90(146)61-165-50-48-163-46-45-161-43-42-160-40-18-27-84(142)72-21-10-13-37-136-57-67(132-134-136)53-79(119-89(145)60-164-49-47-162-44-41-159-39-17-20-69(140)19-5-7-28-86-91-83(62-166-86)130-105(158)131-91)99(154)124-74(23-6-8-29-87(107)108)97(152)129-82(59-138)102(157)127-78(51-65-30-32-70(141)33-31-65)98(153)128-81(55-88(109)144)101(156)125-75(95(150)121-72)24-9-12-34-106;/h33-36,60-61,65-66,68,74-85,87,91-92,141-142,144H,4-32,37-59,62-64,109H2,1-3H3,(H3,110,111)(H2,112,147)(H2,113,149)(H,120,153)(H,121,148)(H,122,161)(H,123,154)(H,124,152)(H,125,151)(H,126,155)(H,127,158)(H,128,159)(H,129,160)(H,130,157)(H,131,156)(H,133,150)(H4,114,115,118)(H4,116,117,119)(H2,132,134,162);30-33,57-58,63-64,66,71-83,86,91,117,138-139,141H,4-29,34-56,59-62,106H2,1-3H3,(H3,107,108)(H2,109,144)(H2,110,147)(H,118,149)(H,119,145)(H,120,146)(H,121,150)(H,122,148)(H,123,151)(H,124,154)(H,125,156)(H,126,155)(H,127,157)(H,128,153)(H,129,152)(H4,111,112,115)(H4,113,114,116)(H2,130,131,158);1H4/t65-,66?,68+,74-,75-,76-,77-,78-,79?,80-,81-,82-,83?,84-,85+,87?,91-,92+;63-,64?,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81?,82-,83+,86?,91+;/m00./s1.
What are the key properties of (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane?
(6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane has a molecular weight of 4801.73 g/mol, XLogP of -12.31, 124 rotatable bonds, 58 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12R,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,14,17,20,23-pentaoxo-1,7,10,16,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;(6S,9S,12S,15S,21S,24R)-24-[6-[2-[2-[2-[4-[(6S,9S,15S,18S,21S,24S)-24-[[2-[2-[2-[8-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-21-(5-amino-5-iminopentyl)-12-(2-amino-2-oxoethyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-6-yl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2-oxohexyl]-18,21-bis(3-carbamimidamidopropyl)-9-ethyl-12-(1-hydroxyethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide;methane is sourced from PubChem (CID 158062148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).