(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

C217H243N21O57 — CID 157225351

IUPAC(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.CC(O)CCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)CCCOC(=O)/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)cc5)c4C[C@H]3C[C@@H]12.COc1ccc(CN(C)C)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(CN2CCOCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C36H42N4O8.C33H37N3O9.C32H35N3O7.C31H35N3O8.C31H29N3O8.C29H35N3O9.C25H30N2O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46;1-35(2)27-21-14-17-13-20-18(19-12-16(4-7-23(19)44-3)15-36-8-10-45-11-9-36)5-6-22(37)25(20)28(38)24(17)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-34(2)26-21-14-18-13-20-19(17-7-5-16(6-8-17)15-35-11-3-4-12-35)9-10-22(36)24(20)27(37)23(18)29(39)32(21,42)30(40)25(28(26)38)31(33)41;1-33(2)13-14-6-9-21(42-5)17(10-14)16-7-8-20(35)23-18(16)11-15-12-19-25(34(3)4)27(37)24(30(32)40)29(39)31(19,41)28(38)22(15)26(23)36;1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37;1-31(2)10-5-11-41-19(34)9-7-14-6-8-18(33)21-16(14)12-15-13-17-23(32(3)4)25(36)22(28(30)39)27(38)29(17,40)26(37)20(15)24(21)35;1-10(28)4-5-11-6-7-15(29)17-13(11)8-12-9-14-19(27(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47);4-7,12,17,21,27,37-38,41,43H,8-11,13-15H2,1-3H3,(H2,34,42);5-10,18,21,26,36-37,40,42H,3-4,11-15H2,1-2H3,(H2,33,41);6-10,15,19,25,35-36,39,41H,11-13H2,1-5H3,(H2,32,40);5-6,8-11,17,20,25,36-37,40,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35);6-9,15,17,23,33,35,38,40H,5,10-13H2,1-4H3,(H2,30,39);6-7,10,12,14,19,28-30,33,35H,4-5,8-9H2,1-3H3,(H2,26,34)/b;;;;;9-7+;/t21-,24-,28-,36-;17-,21-,27-,33-;18-,21-,26-,32-;15-,19-,25-,31-;17-,20-,25-,31-;15-,17-,23-,29-;10?,12-,14-,19-,25-/m0000000/s1
InChIKeyLFEYLYYHZURKIG-ZVWORFKDSA-N
MW4057.42 g/mol
LogP10.27
Rot. Bonds41

About (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (PubChem CID 157225351) has the molecular formula C217H243N21O57 and a molecular weight of 4057.42 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
PubChem CID157225351
Molecular FormulaC217H243N21O57
Molecular Weight4057.42 g/mol
Exact Mass4054.68
IUPAC Name(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.CC(O)CCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)CCCOC(=O)/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)cc5)c4C[C@H]3C[C@@H]12.COc1ccc(CN(C)C)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(CN2CCOCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C36H42N4O8.C33H37N3O9.C32H35N3O7.C31H35N3O8.C31H29N3O8.C29H35N3O9.C25H30N2O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46;1-35(2)27-21-14-17-13-20-18(19-12-16(4-7-23(19)44-3)15-36-8-10-45-11-9-36)5-6-22(37)25(20)28(38)24(17)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-34(2)26-21-14-18-13-20-19(17-7-5-16(6-8-17)15-35-11-3-4-12-35)9-10-22(36)24(20)27(37)23(18)29(39)32(21,42)30(40)25(28(26)38)31(33)41;1-33(2)13-14-6-9-21(42-5)17(10-14)16-7-8-20(35)23-18(16)11-15-12-19-25(34(3)4)27(37)24(30(32)40)29(39)31(19,41)28(38)22(15)26(23)36;1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37;1-31(2)10-5-11-41-19(34)9-7-14-6-8-18(33)21-16(14)12-15-13-17-23(32(3)4)25(36)22(28(30)39)27(38)29(17,40)26(37)20(15)24(21)35;1-10(28)4-5-11-6-7-15(29)17-13(11)8-12-9-14-19(27(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47);4-7,12,17,21,27,37-38,41,43H,8-11,13-15H2,1-3H3,(H2,34,42);5-10,18,21,26,36-37,40,42H,3-4,11-15H2,1-2H3,(H2,33,41);6-10,15,19,25,35-36,39,41H,11-13H2,1-5H3,(H2,32,40);5-6,8-11,17,20,25,36-37,40,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35);6-9,15,17,23,33,35,38,40H,5,10-13H2,1-4H3,(H2,30,39);6-7,10,12,14,19,28-30,33,35H,4-5,8-9H2,1-3H3,(H2,26,34)/b;;;;;9-7+;/t21-,24-,28-,36-;17-,21-,27-,33-;18-,21-,26-,32-;15-,19-,25-,31-;17-,20-,25-,31-;15-,17-,23-,29-;10?,12-,14-,19-,25-/m0000000/s1
InChIKeyLFEYLYYHZURKIG-ZVWORFKDSA-N
XLogP10.27
TPSA1288.00 Ų
H-Bond Donors38
H-Bond Acceptors69
Rotatable Bonds41
Heavy Atoms295
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004057.42
LogP ≤ 510.27
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1069

Analyze (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The IUPAC name of (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (CID 157225351) is (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is CC(=O)Nc1ccc(C#Cc2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.CC(O)CCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)CCCOC(=O)/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CN6CCCC6)cc5)c4C[C@H]3C[C@@H]12.COc1ccc(CN(C)C)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.COc1ccc(CN2CCOCC2)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The InChIKey is LFEYLYYHZURKIG-ZVWORFKDSA-N. The full InChI is InChI=1S/C36H42N4O8.C33H37N3O9.C32H35N3O7.C31H35N3O8.C31H29N3O8.C29H35N3O9.C25H30N2O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46;1-35(2)27-21-14-17-13-20-18(19-12-16(4-7-23(19)44-3)15-36-8-10-45-11-9-36)5-6-22(37)25(20)28(38)24(17)30(40)33(21,43)31(41)26(29(27)39)32(34)42;1-34(2)26-21-14-18-13-20-19(17-7-5-16(6-8-17)15-35-11-3-4-12-35)9-10-22(36)24(20)27(37)23(18)29(39)32(21,42)30(40)25(28(26)38)31(33)41;1-33(2)13-14-6-9-21(42-5)17(10-14)16-7-8-20(35)23-18(16)11-15-12-19-25(34(3)4)27(37)24(30(32)40)29(39)31(19,41)28(38)22(15)26(23)36;1-14(35)33-18-9-5-15(6-10-18)4-7-16-8-11-21(36)23-19(16)12-17-13-20-25(34(2)3)27(38)24(30(32)41)29(40)31(20,42)28(39)22(17)26(23)37;1-31(2)10-5-11-41-19(34)9-7-14-6-8-18(33)21-16(14)12-15-13-17-23(32(3)4)25(36)22(28(30)39)27(38)29(17,40)26(37)20(15)24(21)35;1-10(28)4-5-11-6-7-15(29)17-13(11)8-12-9-14-19(27(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47);4-7,12,17,21,27,37-38,41,43H,8-11,13-15H2,1-3H3,(H2,34,42);5-10,18,21,26,36-37,40,42H,3-4,11-15H2,1-2H3,(H2,33,41);6-10,15,19,25,35-36,39,41H,11-13H2,1-5H3,(H2,32,40);5-6,8-11,17,20,25,36-37,40,42H,12-13H2,1-3H3,(H2,32,41)(H,33,35);6-9,15,17,23,33,35,38,40H,5,10-13H2,1-4H3,(H2,30,39);6-7,10,12,14,19,28-30,33,35H,4-5,8-9H2,1-3H3,(H2,26,34)/b;;;;;9-7+;/t21-,24-,28-,36-;17-,21-,27-,33-;18-,21-,26-,32-;15-,19-,25-,31-;17-,20-,25-,31-;15-,17-,23-,29-;10?,12-,14-,19-,25-/m0000000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
(4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate has a molecular weight of 4057.42 g/mol, XLogP of 10.27, 41 rotatable bonds, 38 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(3-hydroxybutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is sourced from PubChem (CID 157225351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).