N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

C244H322N34O66 — CID 163713105

IUPACN-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
SMILESCC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)c(NC(=O)CNC(C)(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(c(N(C)C)cc(NC(=O)CNC(C)(C)C)c4OC(C)=O)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(OC(C)=O)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(O)=C3C(=O)[C@]2(C)C1=O.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(=O)NC(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C39H49N5O13.C38H49N5O11.C36H47N5O10.C34H45N5O9.C33H45N5O8.C32H43N5O8.C32H44N4O7/c1-17(45)41-37(53)30-34(55-19(3)47)31(44(11)12)24-14-22-13-23-26(43(9)10)15-25(42-27(50)16-40-38(6,7)8)33(54-18(2)46)29(23)32(51)28(22)36(56-20(4)48)39(24,35(30)52)57-21(5)49;1-17(44)40-36(51)29-33(53-19(3)46)30(43(11)12)23-14-21-13-22-25(42(9)10)15-24(41-26(48)16-39-37(5,6)7)32(52-18(2)45)28(22)31(49)27(21)35(54-20(4)47)38(23,8)34(29)50;1-16(42)38-34(49)27-31(51-18(3)44)28(41(10)11)21-13-19-12-20-23(40(8)9)14-22(39-24(45)15-37-35(4,5)6)30(50-17(2)43)26(20)29(46)25(19)32(47)36(21,7)33(27)48;1-15(40)36-32(47)25-28(44)26(39(9)10)19-12-17-11-18-21(38(7)8)13-20(37-22(42)14-35-33(3,4)5)29(48-16(2)41)24(18)27(43)23(17)30(45)34(19,6)31(25)46;1-15(39)35-31(45)24-27(42)25(38(8)9)18-12-16-11-17-20(37(6)7)13-19(36-21(40)14-34-32(2,3)4)28(46-10)23(17)26(41)22(16)29(43)33(18,5)30(24)44;1-14(38)34-30(45)23-27(42)24(37(8)9)17-11-15-10-16-19(36(6)7)12-18(35-20(39)13-33-31(2,3)4)25(40)22(16)26(41)21(15)28(43)32(17,5)29(23)44;1-15(37)22-27(40)25(36(8)9)18-12-16-11-17-20(35(6)7)13-19(34-21(38)14-33-31(2,3)4)28(43-10)24(17)26(39)23(16)30(42)32(18,5)29(22)41/h15,22,24,31,40H,13-14,16H2,1-12H3,(H,42,50)(H,41,45,53);15,21,23,30,39H,13-14,16H2,1-12H3,(H,41,48)(H,40,44,51);14,19,21,28,37,46H,12-13,15H2,1-11H3,(H,39,45)(H,38,42,49);13,17,19,26,35,43,46H,11-12,14H2,1-10H3,(H,37,42)(H,36,40,47);13,16,18,25,34,41,44H,11-12,14H2,1-10H3,(H,36,40)(H,35,39,45);12,15,17,24,33,40-41,44H,10-11,13H2,1-9H3,(H,35,39)(H,34,38,45);13,16,18,25,33,39,41H,11-12,14H2,1-10H3,(H,34,38)/t22-,24-,31-,39+;21-,23-,30-,38-;19-,21-,28-,36+;17-,19-,26-,34+;16-,18-,25-,33+;15-,17-,24-,32+;16-,18-,25-,32-/m0000000/s1
InChIKeyIBWOYKQVLDXHKY-HQMVXECOSA-N
MW4787.43 g/mol
LogP14.71
Rot. Bonds54

About N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (PubChem CID 163713105) has the molecular formula C244H322N34O66 and a molecular weight of 4787.43 g/mol. Its IUPAC name is N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

Molecular Properties

Compound NameN-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
PubChem CID163713105
Molecular FormulaC244H322N34O66
Molecular Weight4787.43 g/mol
Exact Mass4784.29
IUPAC NameN-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
SMILESCC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)c(NC(=O)CNC(C)(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(c(N(C)C)cc(NC(=O)CNC(C)(C)C)c4OC(C)=O)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(OC(C)=O)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(O)=C3C(=O)[C@]2(C)C1=O.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(=O)NC(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C39H49N5O13.C38H49N5O11.C36H47N5O10.C34H45N5O9.C33H45N5O8.C32H43N5O8.C32H44N4O7/c1-17(45)41-37(53)30-34(55-19(3)47)31(44(11)12)24-14-22-13-23-26(43(9)10)15-25(42-27(50)16-40-38(6,7)8)33(54-18(2)46)29(23)32(51)28(22)36(56-20(4)48)39(24,35(30)52)57-21(5)49;1-17(44)40-36(51)29-33(53-19(3)46)30(43(11)12)23-14-21-13-22-25(42(9)10)15-24(41-26(48)16-39-37(5,6)7)32(52-18(2)45)28(22)31(49)27(21)35(54-20(4)47)38(23,8)34(29)50;1-16(42)38-34(49)27-31(51-18(3)44)28(41(10)11)21-13-19-12-20-23(40(8)9)14-22(39-24(45)15-37-35(4,5)6)30(50-17(2)43)26(20)29(46)25(19)32(47)36(21,7)33(27)48;1-15(40)36-32(47)25-28(44)26(39(9)10)19-12-17-11-18-21(38(7)8)13-20(37-22(42)14-35-33(3,4)5)29(48-16(2)41)24(18)27(43)23(17)30(45)34(19,6)31(25)46;1-15(39)35-31(45)24-27(42)25(38(8)9)18-12-16-11-17-20(37(6)7)13-19(36-21(40)14-34-32(2,3)4)28(46-10)23(17)26(41)22(16)29(43)33(18,5)30(24)44;1-14(38)34-30(45)23-27(42)24(37(8)9)17-11-15-10-16-19(36(6)7)12-18(35-20(39)13-33-31(2,3)4)25(40)22(16)26(41)21(15)28(43)32(17,5)29(23)44;1-15(37)22-27(40)25(36(8)9)18-12-16-11-17-20(35(6)7)13-19(34-21(38)14-33-31(2,3)4)28(43-10)24(17)26(39)23(16)30(42)32(18,5)29(22)41/h15,22,24,31,40H,13-14,16H2,1-12H3,(H,42,50)(H,41,45,53);15,21,23,30,39H,13-14,16H2,1-12H3,(H,41,48)(H,40,44,51);14,19,21,28,37,46H,12-13,15H2,1-11H3,(H,39,45)(H,38,42,49);13,17,19,26,35,43,46H,11-12,14H2,1-10H3,(H,37,42)(H,36,40,47);13,16,18,25,34,41,44H,11-12,14H2,1-10H3,(H,36,40)(H,35,39,45);12,15,17,24,33,40-41,44H,10-11,13H2,1-9H3,(H,35,39)(H,34,38,45);13,16,18,25,33,39,41H,11-12,14H2,1-10H3,(H,34,38)/t22-,24-,31-,39+;21-,23-,30-,38-;19-,21-,28-,36+;17-,19-,26-,34+;16-,18-,25-,33+;15-,17-,24-,32+;16-,18-,25-,32-/m0000000/s1
InChIKeyIBWOYKQVLDXHKY-HQMVXECOSA-N
XLogP14.71
TPSA1350.10 Ų
H-Bond Donors30
H-Bond Acceptors87
Rotatable Bonds54
Heavy Atoms344
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004787.43
LogP ≤ 514.71
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1087

Analyze N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate with MolForge

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Related Compounds

[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
CID 163782203
(4R,4aR,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 99866625
(4R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118913008
(4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979705
(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 69477179
CID 163697229
CID 163697229
[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
CID 166908131
[(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate
CID 162506286
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2-hydrazinylacetyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54738166
(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,3,10,11,12a-pentahydroxy-12-oxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 170454634
(4S,12aR)-9-[(2-aminoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54676018
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?
The IUPAC name of N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (CID 163713105) is N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.
What is the SMILES notation for N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?
The canonical SMILES for N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is CC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)c(NC(=O)CNC(C)(C)C)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(c(N(C)C)cc(NC(=O)CNC(C)(C)C)c4OC(C)=O)C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(C)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(=O)C3=C(OC(C)=O)[C@]2(OC(C)=O)C1=O.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C(O)=C3C(=O)[C@]2(C)C1=O.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(=O)NC(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(O)=C(C(C)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?
The InChIKey is IBWOYKQVLDXHKY-HQMVXECOSA-N. The full InChI is InChI=1S/C39H49N5O13.C38H49N5O11.C36H47N5O10.C34H45N5O9.C33H45N5O8.C32H43N5O8.C32H44N4O7/c1-17(45)41-37(53)30-34(55-19(3)47)31(44(11)12)24-14-22-13-23-26(43(9)10)15-25(42-27(50)16-40-38(6,7)8)33(54-18(2)46)29(23)32(51)28(22)36(56-20(4)48)39(24,35(30)52)57-21(5)49;1-17(44)40-36(51)29-33(53-19(3)46)30(43(11)12)23-14-21-13-22-25(42(9)10)15-24(41-26(48)16-39-37(5,6)7)32(52-18(2)45)28(22)31(49)27(21)35(54-20(4)47)38(23,8)34(29)50;1-16(42)38-34(49)27-31(51-18(3)44)28(41(10)11)21-13-19-12-20-23(40(8)9)14-22(39-24(45)15-37-35(4,5)6)30(50-17(2)43)26(20)29(46)25(19)32(47)36(21,7)33(27)48;1-15(40)36-32(47)25-28(44)26(39(9)10)19-12-17-11-18-21(38(7)8)13-20(37-22(42)14-35-33(3,4)5)29(48-16(2)41)24(18)27(43)23(17)30(45)34(19,6)31(25)46;1-15(39)35-31(45)24-27(42)25(38(8)9)18-12-16-11-17-20(37(6)7)13-19(36-21(40)14-34-32(2,3)4)28(46-10)23(17)26(41)22(16)29(43)33(18,5)30(24)44;1-14(38)34-30(45)23-27(42)24(37(8)9)17-11-15-10-16-19(36(6)7)12-18(35-20(39)13-33-31(2,3)4)25(40)22(16)26(41)21(15)28(43)32(17,5)29(23)44;1-15(37)22-27(40)25(36(8)9)18-12-16-11-17-20(35(6)7)13-19(34-21(38)14-33-31(2,3)4)28(43-10)24(17)26(39)23(16)30(42)32(18,5)29(22)41/h15,22,24,31,40H,13-14,16H2,1-12H3,(H,42,50)(H,41,45,53);15,21,23,30,39H,13-14,16H2,1-12H3,(H,41,48)(H,40,44,51);14,19,21,28,37,46H,12-13,15H2,1-11H3,(H,39,45)(H,38,42,49);13,17,19,26,35,43,46H,11-12,14H2,1-10H3,(H,37,42)(H,36,40,47);13,16,18,25,34,41,44H,11-12,14H2,1-10H3,(H,36,40)(H,35,39,45);12,15,17,24,33,40-41,44H,10-11,13H2,1-9H3,(H,35,39)(H,34,38,45);13,16,18,25,33,39,41H,11-12,14H2,1-10H3,(H,34,38)/t22-,24-,31-,39+;21-,23-,30-,38-;19-,21-,28-,36+;17-,19-,26-,34+;16-,18-,25-,33+;15-,17-,24-,32+;16-,18-,25-,32-/m0000000/s1.
What are the key properties of N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?
N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate has a molecular weight of 4787.43 g/mol, XLogP of 14.71, 54 rotatable bonds, 30 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is sourced from PubChem (CID 163713105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).