5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide

C314H355N25O34+4 — CID 163947678

IUPAC5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide
SMILESC=C(CCCC(=O)CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3)COC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.CCC/N=C1\C=CC2C(=C1)Oc1cc(NCC)c(C)cc1C2c1ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1C(=O)O.CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3.CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCOCCOCC/C(=N\CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C1=C(O)CC(C)(C)CC1=O)=c1cc2c4c(c1C3)CCC[N+]=4CCC2.O=C(CCOCCOCCOCCOCCNC(=O)c1ccc(NNc2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C77H80N8O12.C73H84N6O7.C67H75N5O5.C56H61N3O9.C41H52N3O/c86-67-45-50(27-30-79-76(90)56-22-25-59(62(48-56)77(91)92)70-63-46-54-12-5-33-83-35-7-14-60(71(54)83)73(63)97-74-61-15-8-36-84-34-6-13-55(72(61)84)47-64(70)74)17-26-65(67)82-81-58-23-20-53(21-24-58)75(89)80-32-38-94-40-42-96-44-43-95-41-39-93-37-29-68(87)78-31-28-69(88)85-49-57-11-2-1-9-51(57)18-19-52-10-3-4-16-66(52)85;1-8-79-63-42-53-41-59-55-24-16-35-77-34-15-21-51(70(55)77)40-60(59)68(58(53)43-57(63)48(2)44-73(79,5)6)54-22-12-13-23-56(54)71(84)76(7)33-17-26-66(82)75-32-37-86-39-38-85-36-30-61(69-64(80)45-72(3,4)46-65(69)81)74-31-29-67(83)78-47-52-20-10-9-18-49(52)27-28-50-19-11-14-25-62(50)78;1-9-72-59-40-57-55(39-54(59)45(3)41-66(72,4)5)61(56-38-48-24-17-36-70-37-19-29-53(63(48)70)62(56)67(57,6)7)51-27-13-14-28-52(51)64(75)69(8)35-18-26-50(73)25-16-20-44(2)43-77-65(76)68-34-33-60(74)71-42-49-23-11-10-21-46(49)31-32-47-22-12-15-30-58(47)71;1-4-26-58-43-21-24-46-52(35-43)68-53-36-49(57-5-2)38(3)33-48(53)55(46)45-23-20-41(34-47(45)56(63)64)51(61)17-11-28-66-30-32-67-31-29-65-27-10-15-44(60)22-25-54(62)59-37-42-14-7-6-12-39(42)18-19-40-13-8-9-16-50(40)59;1-9-19-42(8)39(45)29-17-12-11-16-28(29)36-32-23-31-26(3)25-40(4,5)44(10-2)35(31)24-34(32)41(6,7)37-30-18-14-21-43-20-13-15-27(38(30)43)22-33(36)37/h1-4,9-11,16-17,20-26,45-48,79H,5-8,12-15,27-44,49H2,(H5,78,80,81,86,87,89,90,91,92);9-14,18-20,22-23,25,40,42-43,48H,8,15-17,21,24,26,29-39,41,44-47H2,1-7H3,(H-,74,75,80,81,82);10-15,21-23,27-28,30,38-40,45H,2,9,16-20,24-26,29,33-37,41-43H2,1,3-8H3;6-9,12-14,16,20-21,23-24,33-36,46,55,57H,4-5,10-11,15,17,22,25-32,37H2,1-3H3,(H,63,64);11-12,16-17,22-24,26H,9-10,13-15,18-21,25H2,1-8H3/q;;;;+1/p+3/b;;;58-43+;
InChIKeySHGCFCOIUUVBSR-HCYIPLKGSA-Q
MW5023.44 g/mol
LogP43.77
Rot. Bonds93

About 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide

5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide (PubChem CID 163947678) has the molecular formula C314H355N25O34+4 and a molecular weight of 5023.44 g/mol. Its IUPAC name is 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide.

Molecular Properties

Compound Name5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide
PubChem CID163947678
Molecular FormulaC314H355N25O34+4
Molecular Weight5023.44 g/mol
Exact Mass5019.68
IUPAC Name5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide
SMILESC=C(CCCC(=O)CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3)COC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.CCC/N=C1\C=CC2C(=C1)Oc1cc(NCC)c(C)cc1C2c1ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1C(=O)O.CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3.CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCOCCOCC/C(=N\CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C1=C(O)CC(C)(C)CC1=O)=c1cc2c4c(c1C3)CCC[N+]=4CCC2.O=C(CCOCCOCCOCCOCCNC(=O)c1ccc(NNc2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C77H80N8O12.C73H84N6O7.C67H75N5O5.C56H61N3O9.C41H52N3O/c86-67-45-50(27-30-79-76(90)56-22-25-59(62(48-56)77(91)92)70-63-46-54-12-5-33-83-35-7-14-60(71(54)83)73(63)97-74-61-15-8-36-84-34-6-13-55(72(61)84)47-64(70)74)17-26-65(67)82-81-58-23-20-53(21-24-58)75(89)80-32-38-94-40-42-96-44-43-95-41-39-93-37-29-68(87)78-31-28-69(88)85-49-57-11-2-1-9-51(57)18-19-52-10-3-4-16-66(52)85;1-8-79-63-42-53-41-59-55-24-16-35-77-34-15-21-51(70(55)77)40-60(59)68(58(53)43-57(63)48(2)44-73(79,5)6)54-22-12-13-23-56(54)71(84)76(7)33-17-26-66(82)75-32-37-86-39-38-85-36-30-61(69-64(80)45-72(3,4)46-65(69)81)74-31-29-67(83)78-47-52-20-10-9-18-49(52)27-28-50-19-11-14-25-62(50)78;1-9-72-59-40-57-55(39-54(59)45(3)41-66(72,4)5)61(56-38-48-24-17-36-70-37-19-29-53(63(48)70)62(56)67(57,6)7)51-27-13-14-28-52(51)64(75)69(8)35-18-26-50(73)25-16-20-44(2)43-77-65(76)68-34-33-60(74)71-42-49-23-11-10-21-46(49)31-32-47-22-12-15-30-58(47)71;1-4-26-58-43-21-24-46-52(35-43)68-53-36-49(57-5-2)38(3)33-48(53)55(46)45-23-20-41(34-47(45)56(63)64)51(61)17-11-28-66-30-32-67-31-29-65-27-10-15-44(60)22-25-54(62)59-37-42-14-7-6-12-39(42)18-19-40-13-8-9-16-50(40)59;1-9-19-42(8)39(45)29-17-12-11-16-28(29)36-32-23-31-26(3)25-40(4,5)44(10-2)35(31)24-34(32)41(6,7)37-30-18-14-21-43-20-13-15-27(38(30)43)22-33(36)37/h1-4,9-11,16-17,20-26,45-48,79H,5-8,12-15,27-44,49H2,(H5,78,80,81,86,87,89,90,91,92);9-14,18-20,22-23,25,40,42-43,48H,8,15-17,21,24,26,29-39,41,44-47H2,1-7H3,(H-,74,75,80,81,82);10-15,21-23,27-28,30,38-40,45H,2,9,16-20,24-26,29,33-37,41-43H2,1,3-8H3;6-9,12-14,16,20-21,23-24,33-36,46,55,57H,4-5,10-11,15,17,22,25-32,37H2,1-3H3,(H,63,64);11-12,16-17,22-24,26H,9-10,13-15,18-21,25H2,1-8H3/q;;;;+1/p+3/b;;;58-43+;
InChIKeySHGCFCOIUUVBSR-HCYIPLKGSA-Q
XLogP43.77
TPSA667.58 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds93
Heavy Atoms373
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005023.44
LogP ≤ 543.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Analyze 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide with MolForge

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Related Compounds

N-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]amino]-4-oxobutyl]-2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide
CID 169195632
5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 162238329
5-[2-[4-[[4-[[3-[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3,3-dimethyl-4-oxobutoxy]-3-methylbutyl]carbamoyl]phenyl]diazenyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 166697386
4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
CID 153280605
5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid
CID 159486530
5-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
CID 146433335
amino 4-[3-[1-[4-[[4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoylamino]methyl]-2-nitrophenyl]ethoxycarbonylamino]propylcarbamoyl]-2-hydroxybenzoate
CID 140914338
5-[[(Z)-6-[1-[(2R,5R)-5-[[5-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]pentoxy-hydroxyphosphoryl]oxymethyl]-4-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-4-oxohex-5-enyl]carbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 157314816
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,2,3-trimethylbutylcarbamoyl)phenyl]xanthene-4,5-disulfonate;[9-[2-carboxy-4-(2,2,3-trimethylbutylcarbamoyl)phenyl]-6-ethyl-2,7-dimethyl-9,9a-dihydroxanthen-3-ylidene]-ethylazanium;2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-(2,2,3-trimethylbutylamino)hexyl]indol-1-ium-5-sulfonate;bis(2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid);[4-[[5-oxo-5-(2,2,3-trimethylbutylamino)pentyl]carbamoyl]phenyl]boronic acid;3-propoxy-N-(2,2,3-trimethylbutyl)propanamide;N-(2,2,3-trimethylbutyl)pentanamide
CID 157300034
[(2R,5R)-5-[5-[(Z)-3-[2-[[3-carboxy-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]ethylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[5-[[4-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]pentoxy]phosphoryl]oxymethyl]oxolan-3-yl] [(2R)-3-[hydroxy-[[(2R)-3-[hydroxy-[[(2R,3R)-3-[3-[(2E)-2-[(2E,4E)-5-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propoxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl phosphate
CID 174031451
4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 159893579
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19,23-octaen-17-yl)benzoic acid
CID 123244944

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide?
The IUPAC name of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide (CID 163947678) is 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide.
What is the SMILES notation for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide?
The canonical SMILES for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide is C=C(CCCC(=O)CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3)COC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.CCC/N=C1\C=CC2C(=C1)Oc1cc(NCC)c(C)cc1C2c1ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1C(=O)O.CCCN(C)C(=O)c1ccccc1C1=c2cc3c4c(c2C(C)(C)c2cc5c(cc21)C(C)CC(C)(C)N5CC)CCC[N+]=4CCC3.CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)NCCOCCOCC/C(=N\CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C1=C(O)CC(C)(C)CC1=O)=c1cc2c4c(c1C3)CCC[N+]=4CCC2.O=C(CCOCCOCCOCCOCCNC(=O)c1ccc(NNc2ccc(CCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)cc2O)cc1)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide?
The InChIKey is SHGCFCOIUUVBSR-HCYIPLKGSA-Q. The full InChI is InChI=1S/C77H80N8O12.C73H84N6O7.C67H75N5O5.C56H61N3O9.C41H52N3O/c86-67-45-50(27-30-79-76(90)56-22-25-59(62(48-56)77(91)92)70-63-46-54-12-5-33-83-35-7-14-60(71(54)83)73(63)97-74-61-15-8-36-84-34-6-13-55(72(61)84)47-64(70)74)17-26-65(67)82-81-58-23-20-53(21-24-58)75(89)80-32-38-94-40-42-96-44-43-95-41-39-93-37-29-68(87)78-31-28-69(88)85-49-57-11-2-1-9-51(57)18-19-52-10-3-4-16-66(52)85;1-8-79-63-42-53-41-59-55-24-16-35-77-34-15-21-51(70(55)77)40-60(59)68(58(53)43-57(63)48(2)44-73(79,5)6)54-22-12-13-23-56(54)71(84)76(7)33-17-26-66(82)75-32-37-86-39-38-85-36-30-61(69-64(80)45-72(3,4)46-65(69)81)74-31-29-67(83)78-47-52-20-10-9-18-49(52)27-28-50-19-11-14-25-62(50)78;1-9-72-59-40-57-55(39-54(59)45(3)41-66(72,4)5)61(56-38-48-24-17-36-70-37-19-29-53(63(48)70)62(56)67(57,6)7)51-27-13-14-28-52(51)64(75)69(8)35-18-26-50(73)25-16-20-44(2)43-77-65(76)68-34-33-60(74)71-42-49-23-11-10-21-46(49)31-32-47-22-12-15-30-58(47)71;1-4-26-58-43-21-24-46-52(35-43)68-53-36-49(57-5-2)38(3)33-48(53)55(46)45-23-20-41(34-47(45)56(63)64)51(61)17-11-28-66-30-32-67-31-29-65-27-10-15-44(60)22-25-54(62)59-37-42-14-7-6-12-39(42)18-19-40-13-8-9-16-50(40)59;1-9-19-42(8)39(45)29-17-12-11-16-28(29)36-32-23-31-26(3)25-40(4,5)44(10-2)35(31)24-34(32)41(6,7)37-30-18-14-21-43-20-13-15-27(38(30)43)22-33(36)37/h1-4,9-11,16-17,20-26,45-48,79H,5-8,12-15,27-44,49H2,(H5,78,80,81,86,87,89,90,91,92);9-14,18-20,22-23,25,40,42-43,48H,8,15-17,21,24,26,29-39,41,44-47H2,1-7H3,(H-,74,75,80,81,82);10-15,21-23,27-28,30,38-40,45H,2,9,16-20,24-26,29,33-37,41-43H2,1,3-8H3;6-9,12-14,16,20-21,23-24,33-36,46,55,57H,4-5,10-11,15,17,22,25-32,37H2,1-3H3,(H,63,64);11-12,16-17,22-24,26H,9-10,13-15,18-21,25H2,1-8H3/q;;;;+1/p+3/b;;;58-43+;.
What are the key properties of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide?
5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide has a molecular weight of 5023.44 g/mol, XLogP of 43.77, 93 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-[3-(ethylamino)-2-methyl-6-propylimino-8a,9-dihydroxanthen-9-yl]benzoic acid;5-[2-[4-[2-[4-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-3-hydroxyphenyl]ethylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;N-[4-[2-[2-[3-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]imino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propoxy]ethoxy]ethylamino]-4-oxobutyl]-2-(7-ethyl-8,8,10-trimethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)-N-methylbenzamide;[9-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]-2-methylidene-6-oxononyl] N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamate;2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)-N-methyl-N-propylbenzamide is sourced from PubChem (CID 163947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).