(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate

C229H295Cl4N25O65S9 — CID 172949462

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCN(C)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(O)c32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C58H76ClN7O15S2.C57H73ClN6O17S3.C57H73ClN6O17S2.C57H73ClN6O16S2/c1-33-14-12-15-44(76-11)58(75)31-43(78-55(74)60-58)35(3)53-57(7,80-53)45(30-50(71)65(10)42-28-37(26-33)27-34(2)52(42)59)79-54(73)36(4)64(9)47(68)22-25-82-83-56(5,6)32-46(67)62-61-40-21-23-63(8)41-29-38(17-18-39(40)41)77-24-13-16-51(72)81-66-48(69)19-20-49(66)70;1-32-13-11-14-43(76-10)57(73)30-41(78-54(72)59-57)34(3)52-56(7,80-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)79-53(71)35(4)62(8)46(66)20-23-82-83-55(5,6)31-45(65)61-60-39-21-24-84(74,75)42-28-37(16-17-38(39)42)77-22-12-15-50(70)81-64-47(67)18-19-48(64)68;1-31-13-11-14-42(75-10)57(74)29-41(78-54(73)59-57)33(3)52-56(7,80-52)43(28-48(70)63(9)38-25-35(23-31)24-32(2)51(38)58)79-53(72)34(4)62(8)45(67)19-22-82-83-55(5,6)30-44(66)61-60-37-18-21-77-40-27-36(26-39(65)50(37)40)76-20-12-15-49(71)81-64-46(68)16-17-47(64)69;1-32-13-11-14-43(74-10)57(73)30-42(77-54(72)59-57)34(3)52-56(7,79-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)78-53(71)35(4)62(8)46(66)21-24-81-82-55(5,6)31-45(65)61-60-39-20-23-76-41-28-37(16-17-38(39)41)75-22-12-15-50(70)80-64-47(67)18-19-48(64)68/h12,14-15,17-18,27-29,35-36,43-45,53,75H,13,16,19-26,30-32H2,1-11H3,(H,60,74)(H,62,67);11,13-14,16-17,26-28,34-35,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65);11,13-14,24-27,33-34,41-43,52,65,74H,12,15-23,28-30H2,1-10H3,(H,59,73)(H,61,66);11,13-14,16-17,26-28,34-35,42-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b15-12+,33-14+,61-40+;14-11+,32-13+,60-39+;14-11+,31-13+,60-37+;14-11+,32-13+,60-39+/t35-,36+,43+,44-,45+,53+,57+,58+;34-,35+,41+,43-,44+,52+,56+,57+;33-,34+,41+,42-,43+,52+,56+,57+;34-,35+,42+,43-,44+,52+,56+,57+/m1111/s1
InChIKeyDHHBQMWDYPMLJM-DQJUSHAHSA-N
MW4868.40 g/mol
LogP26.45
Rot. Bonds72

About (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (PubChem CID 172949462) has the molecular formula C229H295Cl4N25O65S9 and a molecular weight of 4868.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
PubChem CID172949462
Molecular FormulaC229H295Cl4N25O65S9
Molecular Weight4868.40 g/mol
Exact Mass4862.68
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCN(C)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(O)c32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C58H76ClN7O15S2.C57H73ClN6O17S3.C57H73ClN6O17S2.C57H73ClN6O16S2/c1-33-14-12-15-44(76-11)58(75)31-43(78-55(74)60-58)35(3)53-57(7,80-53)45(30-50(71)65(10)42-28-37(26-33)27-34(2)52(42)59)79-54(73)36(4)64(9)47(68)22-25-82-83-56(5,6)32-46(67)62-61-40-21-23-63(8)41-29-38(17-18-39(40)41)77-24-13-16-51(72)81-66-48(69)19-20-49(66)70;1-32-13-11-14-43(76-10)57(73)30-41(78-54(72)59-57)34(3)52-56(7,80-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)79-53(71)35(4)62(8)46(66)20-23-82-83-55(5,6)31-45(65)61-60-39-21-24-84(74,75)42-28-37(16-17-38(39)42)77-22-12-15-50(70)81-64-47(67)18-19-48(64)68;1-31-13-11-14-42(75-10)57(74)29-41(78-54(73)59-57)33(3)52-56(7,80-52)43(28-48(70)63(9)38-25-35(23-31)24-32(2)51(38)58)79-53(72)34(4)62(8)45(67)19-22-82-83-55(5,6)30-44(66)61-60-37-18-21-77-40-27-36(26-39(65)50(37)40)76-20-12-15-49(71)81-64-46(68)16-17-47(64)69;1-32-13-11-14-43(74-10)57(73)30-42(77-54(72)59-57)34(3)52-56(7,79-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)78-53(71)35(4)62(8)46(66)21-24-81-82-55(5,6)31-45(65)61-60-39-20-23-76-41-28-37(16-17-38(39)41)75-22-12-15-50(70)80-64-47(67)18-19-48(64)68/h12,14-15,17-18,27-29,35-36,43-45,53,75H,13,16,19-26,30-32H2,1-11H3,(H,60,74)(H,62,67);11,13-14,16-17,26-28,34-35,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65);11,13-14,24-27,33-34,41-43,52,65,74H,12,15-23,28-30H2,1-10H3,(H,59,73)(H,61,66);11,13-14,16-17,26-28,34-35,42-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b15-12+,33-14+,61-40+;14-11+,32-13+,60-39+;14-11+,31-13+,60-37+;14-11+,32-13+,60-39+/t35-,36+,43+,44-,45+,53+,57+,58+;34-,35+,41+,43-,44+,52+,56+,57+;33-,34+,41+,42-,43+,52+,56+,57+;34-,35+,42+,43-,44+,52+,56+,57+/m1111/s1
InChIKeyDHHBQMWDYPMLJM-DQJUSHAHSA-N
XLogP26.45
TPSA1122.51 Ų
H-Bond Donors13
H-Bond Acceptors78
Rotatable Bonds72
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004868.40
LogP ≤ 526.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1078

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (CID 172949462) is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCN(C)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(O)c32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCOc3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc32)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The InChIKey is DHHBQMWDYPMLJM-DQJUSHAHSA-N. The full InChI is InChI=1S/C58H76ClN7O15S2.C57H73ClN6O17S3.C57H73ClN6O17S2.C57H73ClN6O16S2/c1-33-14-12-15-44(76-11)58(75)31-43(78-55(74)60-58)35(3)53-57(7,80-53)45(30-50(71)65(10)42-28-37(26-33)27-34(2)52(42)59)79-54(73)36(4)64(9)47(68)22-25-82-83-56(5,6)32-46(67)62-61-40-21-23-63(8)41-29-38(17-18-39(40)41)77-24-13-16-51(72)81-66-48(69)19-20-49(66)70;1-32-13-11-14-43(76-10)57(73)30-41(78-54(72)59-57)34(3)52-56(7,80-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)79-53(71)35(4)62(8)46(66)20-23-82-83-55(5,6)31-45(65)61-60-39-21-24-84(74,75)42-28-37(16-17-38(39)42)77-22-12-15-50(70)81-64-47(67)18-19-48(64)68;1-31-13-11-14-42(75-10)57(74)29-41(78-54(73)59-57)33(3)52-56(7,80-52)43(28-48(70)63(9)38-25-35(23-31)24-32(2)51(38)58)79-53(72)34(4)62(8)45(67)19-22-82-83-55(5,6)30-44(66)61-60-37-18-21-77-40-27-36(26-39(65)50(37)40)76-20-12-15-49(71)81-64-46(68)16-17-47(64)69;1-32-13-11-14-43(74-10)57(73)30-42(77-54(72)59-57)34(3)52-56(7,79-52)44(29-49(69)63(9)40-27-36(25-32)26-33(2)51(40)58)78-53(71)35(4)62(8)46(66)21-24-81-82-55(5,6)31-45(65)61-60-39-20-23-76-41-28-37(16-17-38(39)41)75-22-12-15-50(70)80-64-47(67)18-19-48(64)68/h12,14-15,17-18,27-29,35-36,43-45,53,75H,13,16,19-26,30-32H2,1-11H3,(H,60,74)(H,62,67);11,13-14,16-17,26-28,34-35,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65);11,13-14,24-27,33-34,41-43,52,65,74H,12,15-23,28-30H2,1-10H3,(H,59,73)(H,61,66);11,13-14,16-17,26-28,34-35,42-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b15-12+,33-14+,61-40+;14-11+,32-13+,60-39+;14-11+,31-13+,60-37+;14-11+,32-13+,60-39+/t35-,36+,43+,44-,45+,53+,57+,58+;34-,35+,41+,43-,44+,52+,56+,57+;33-,34+,41+,42-,43+,52+,56+,57+;34-,35+,42+,43-,44+,52+,56+,57+/m1111/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate has a molecular weight of 4868.40 g/mol, XLogP of 26.45, 72 rotatable bonds, 13 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-5-hydroxy-2,3-dihydrochromen-7-yl]oxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate is sourced from PubChem (CID 172949462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).