[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate

C222H323Cl2N31O55S8 — CID 161447741

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
InChIInChI=1S/C113H167ClN20O25S4.C109H156ClN11O30S4/c1-65-30-29-42-92(156-10)113(154)60-91(157-111(153)132-113)66(2)98-112(6,159-98)93(59-95(140)134(8)88-55-72(52-65)56-90(155-9)96(88)114)158-110(152)67(3)133(7)94(139)45-51-160-161-62-77(120)100(142)121-78(37-19-24-46-115)101(143)122-79(38-20-25-47-116)102(144)123-80(39-21-26-48-117)103(145)124-81(40-22-27-49-118)104(146)127-83(54-71-33-15-12-16-34-71)106(148)129-86-63-162-163-64-87(108(150)128-85(61-135)68(4)136)130-109(151)97(69(5)137)131-105(147)82(41-23-28-50-119)125-107(149)84(57-74-44-43-73-35-17-18-36-76(73)74)126-99(141)75(58-89(86)138)53-70-31-13-11-14-32-70;1-69-23-21-32-92(140-10)109(138)65-91(149-107(137)119-109)70(2)99-108(6,151-99)93(64-96(129)121(8)88-60-76(57-69)61-90(139-9)97(88)110)150-106(136)71(3)120(7)95(128)37-56-153-152-55-36-80(125)29-22-39-141-41-43-143-45-47-145-49-51-147-53-54-148-52-50-146-48-46-144-44-42-142-40-35-94(127)112-83(59-75-26-15-12-16-27-75)102(132)116-86-67-154-155-68-87(104(134)115-85(66-122)72(4)123)117-105(135)98(73(5)124)118-101(131)82(31-19-20-38-111)113-103(133)84(62-78-34-33-77-28-17-18-30-81(77)78)114-100(130)79(63-89(86)126)58-74-24-13-11-14-25-74/h11-18,29-36,42,44,55-56,66-69,75,77-87,91-93,97-98,135-137,154H,19-28,37-41,43,45-54,57-64,115-120H2,1-10H3,(H,121,142)(H,122,143)(H,123,144)(H,124,145)(H,125,149)(H,126,141)(H,127,146)(H,128,150)(H,129,148)(H,130,151)(H,131,147)(H,132,153);11-18,21,23-28,30,32,34,60-61,70-73,79,82-87,91-93,98-99,122-124,138H,19-20,22,29,31,33,35-59,62-68,111H2,1-10H3,(H,112,127)(H,113,133)(H,114,130)(H,115,134)(H,116,132)(H,117,135)(H,118,131)(H,119,137)/b42-29-,65-30-;32-21-,69-23-/t66-,67+,68-,69-,75-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,91+,92-,93+,97+,98+,112+,113+;70-,71+,72-,73-,79-,82+,83-,84-,85-,86+,87+,91+,92-,93+,98+,99+,108+,109+/m11/s1
InChIKeyWACRSMRVSNSWNC-NNIHJWJESA-N
MW4633.63 g/mol
LogP9.14
Rot. Bonds112

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 161447741) has the molecular formula C222H323Cl2N31O55S8 and a molecular weight of 4633.63 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate
PubChem CID161447741
Molecular FormulaC222H323Cl2N31O55S8
Molecular Weight4633.63 g/mol
Exact Mass4629.06
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
InChIInChI=1S/C113H167ClN20O25S4.C109H156ClN11O30S4/c1-65-30-29-42-92(156-10)113(154)60-91(157-111(153)132-113)66(2)98-112(6,159-98)93(59-95(140)134(8)88-55-72(52-65)56-90(155-9)96(88)114)158-110(152)67(3)133(7)94(139)45-51-160-161-62-77(120)100(142)121-78(37-19-24-46-115)101(143)122-79(38-20-25-47-116)102(144)123-80(39-21-26-48-117)103(145)124-81(40-22-27-49-118)104(146)127-83(54-71-33-15-12-16-34-71)106(148)129-86-63-162-163-64-87(108(150)128-85(61-135)68(4)136)130-109(151)97(69(5)137)131-105(147)82(41-23-28-50-119)125-107(149)84(57-74-44-43-73-35-17-18-36-76(73)74)126-99(141)75(58-89(86)138)53-70-31-13-11-14-32-70;1-69-23-21-32-92(140-10)109(138)65-91(149-107(137)119-109)70(2)99-108(6,151-99)93(64-96(129)121(8)88-60-76(57-69)61-90(139-9)97(88)110)150-106(136)71(3)120(7)95(128)37-56-153-152-55-36-80(125)29-22-39-141-41-43-143-45-47-145-49-51-147-53-54-148-52-50-146-48-46-144-44-42-142-40-35-94(127)112-83(59-75-26-15-12-16-27-75)102(132)116-86-67-154-155-68-87(104(134)115-85(66-122)72(4)123)117-105(135)98(73(5)124)118-101(131)82(31-19-20-38-111)113-103(133)84(62-78-34-33-77-28-17-18-30-81(77)78)114-100(130)79(63-89(86)126)58-74-24-13-11-14-25-74/h11-18,29-36,42,44,55-56,66-69,75,77-87,91-93,97-98,135-137,154H,19-28,37-41,43,45-54,57-64,115-120H2,1-10H3,(H,121,142)(H,122,143)(H,123,144)(H,124,145)(H,125,149)(H,126,141)(H,127,146)(H,128,150)(H,129,148)(H,130,151)(H,131,147)(H,132,153);11-18,21,23-28,30,32,34,60-61,70-73,79,82-87,91-93,98-99,122-124,138H,19-20,22,29,31,33,35-59,62-68,111H2,1-10H3,(H,112,127)(H,113,133)(H,114,130)(H,115,134)(H,116,132)(H,117,135)(H,118,131)(H,119,137)/b42-29-,65-30-;32-21-,69-23-/t66-,67+,68-,69-,75-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,91+,92-,93+,97+,98+,112+,113+;70-,71+,72-,73-,79-,82+,83-,84-,85-,86+,87+,91+,92-,93+,98+,99+,108+,109+/m11/s1
InChIKeyWACRSMRVSNSWNC-NNIHJWJESA-N
XLogP9.14
TPSA1265.31 Ų
H-Bond Donors35
H-Bond Acceptors70
Rotatable Bonds112
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004633.63
LogP ≤ 59.14
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1070

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate with MolForge

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Related Compounds

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate
CID 147939208
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-(3,3-diphenylpropylcarbamoylamino)-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 147726444
(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-methyl-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 163422349
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-10-[4-(6-aminohexylcarbamoylamino)butyl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 159882626
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethyldisulfanyl]propanoyl-methylamino]propanoate
CID 149016937
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(3S)-4-amino-3-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoyl-methylamino]propanoate
CID 159354899
(2S,3R)-2-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 146790299
[(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate
CID 165009179
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[4-(heptylcarbamoylamino)butyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 161412773
[(1S,2R,3S,5S,6S,16E,18E,21R,22S)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9,23-diazatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] 2-[3-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propylsulfanyl]propanoyl-methylamino]propanoate
CID 157147324
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(7S,13R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 172653437
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[3-[2-[[(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 126759651

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate (CID 161447741) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate?
The InChIKey is WACRSMRVSNSWNC-NNIHJWJESA-N. The full InChI is InChI=1S/C113H167ClN20O25S4.C109H156ClN11O30S4/c1-65-30-29-42-92(156-10)113(154)60-91(157-111(153)132-113)66(2)98-112(6,159-98)93(59-95(140)134(8)88-55-72(52-65)56-90(155-9)96(88)114)158-110(152)67(3)133(7)94(139)45-51-160-161-62-77(120)100(142)121-78(37-19-24-46-115)101(143)122-79(38-20-25-47-116)102(144)123-80(39-21-26-48-117)103(145)124-81(40-22-27-49-118)104(146)127-83(54-71-33-15-12-16-34-71)106(148)129-86-63-162-163-64-87(108(150)128-85(61-135)68(4)136)130-109(151)97(69(5)137)131-105(147)82(41-23-28-50-119)125-107(149)84(57-74-44-43-73-35-17-18-36-76(73)74)126-99(141)75(58-89(86)138)53-70-31-13-11-14-32-70;1-69-23-21-32-92(140-10)109(138)65-91(149-107(137)119-109)70(2)99-108(6,151-99)93(64-96(129)121(8)88-60-76(57-69)61-90(139-9)97(88)110)150-106(136)71(3)120(7)95(128)37-56-153-152-55-36-80(125)29-22-39-141-41-43-143-45-47-145-49-51-147-53-54-148-52-50-146-48-46-144-44-42-142-40-35-94(127)112-83(59-75-26-15-12-16-27-75)102(132)116-86-67-154-155-68-87(104(134)115-85(66-122)72(4)123)117-105(135)98(73(5)124)118-101(131)82(31-19-20-38-111)113-103(133)84(62-78-34-33-77-28-17-18-30-81(77)78)114-100(130)79(63-89(86)126)58-74-24-13-11-14-25-74/h11-18,29-36,42,44,55-56,66-69,75,77-87,91-93,97-98,135-137,154H,19-28,37-41,43,45-54,57-64,115-120H2,1-10H3,(H,121,142)(H,122,143)(H,123,144)(H,124,145)(H,125,149)(H,126,141)(H,127,146)(H,128,150)(H,129,148)(H,130,151)(H,131,147)(H,132,153);11-18,21,23-28,30,32,34,60-61,70-73,79,82-87,91-93,98-99,122-124,138H,19-20,22,29,31,33,35-59,62-68,111H2,1-10H3,(H,112,127)(H,113,133)(H,114,130)(H,115,134)(H,116,132)(H,117,135)(H,118,131)(H,119,137)/b42-29-,65-30-;32-21-,69-23-/t66-,67+,68-,69-,75-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,91+,92-,93+,97+,98+,112+,113+;70-,71+,72-,73-,79-,82+,83-,84-,85-,86+,87+,91+,92-,93+,98+,99+,108+,109+/m11/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 4633.63 g/mol, XLogP of 9.14, 112 rotatable bonds, 35 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-2-amino-3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[6-[2-[2-[2-[2-[2-[2-[2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 161447741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).