(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C159H184F4N18O39 — CID 157448921

IUPAC(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CN5CCC(C(F)(F)F)CC5)c4O)C[C@@]3(C)[C@H](O)C12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(CN2CCC3CCCCC3C2)c(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(CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)Cc1ccccc1.COc1ccc(-c2cc(CCC(C)CF)c(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)cn1
InChIInChI=1S/C34H42N4O7.C33H44N4O7.C32H36FN3O8.C31H28N4O9.C29H34F3N3O8/c1-36(2)23-16-19(12-9-13-38(5)17-18-10-7-6-8-11-18)28(39)25-21(23)14-20-15-22-27(37(3)4)30(41)26(33(35)44)32(43)34(22,45)31(42)24(20)29(25)40;1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41;1-27-10-12-4-5-13(11-35-8-6-14(7-9-35)29(30,31)32)20(36)15(12)21(37)18(27)25(41)28(43)17(24(27)40)19(34(2)3)22(38)16(23(28)39)26(33)42/h6-8,10-11,16,20,22,27,39-40,43,45H,9,12-15,17H2,1-5H3,(H2,35,44);13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42);4-5,14,17,19,24,36-37,39-40,43H,6-11H2,1-3H3,(H2,33,42)/t20-,22-,27-,34-;16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;14-,18-,24-,31-;17?,19?,24-,27-,28-/m00001/s1
InChIKeyGOKQSVDIYCANLB-LEJUYVHFSA-N
MW3047.30 g/mol
LogP9.68
Rot. Bonds31

About (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 157448921) has the molecular formula C159H184F4N18O39 and a molecular weight of 3047.30 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID157448921
Molecular FormulaC159H184F4N18O39
Molecular Weight3047.30 g/mol
Exact Mass3045.29
IUPAC Name(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CN5CCC(C(F)(F)F)CC5)c4O)C[C@@]3(C)[C@H](O)C12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(CN2CCC3CCCCC3C2)c(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(CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)Cc1ccccc1.COc1ccc(-c2cc(CCC(C)CF)c(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)cn1
InChIInChI=1S/C34H42N4O7.C33H44N4O7.C32H36FN3O8.C31H28N4O9.C29H34F3N3O8/c1-36(2)23-16-19(12-9-13-38(5)17-18-10-7-6-8-11-18)28(39)25-21(23)14-20-15-22-27(37(3)4)30(41)26(33(35)44)32(43)34(22,45)31(42)24(20)29(25)40;1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41;1-27-10-12-4-5-13(11-35-8-6-14(7-9-35)29(30,31)32)20(36)15(12)21(37)18(27)25(41)28(43)17(24(27)40)19(34(2)3)22(38)16(23(28)39)26(33)42/h6-8,10-11,16,20,22,27,39-40,43,45H,9,12-15,17H2,1-5H3,(H2,35,44);13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42);4-5,14,17,19,24,36-37,39-40,43H,6-11H2,1-3H3,(H2,33,42)/t20-,22-,27-,34-;16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;14-,18-,24-,31-;17?,19?,24-,27-,28-/m00001/s1
InChIKeyGOKQSVDIYCANLB-LEJUYVHFSA-N
XLogP9.68
TPSA920.63 Ų
H-Bond Donors27
H-Bond Acceptors51
Rotatable Bonds31
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003047.30
LogP ≤ 59.68
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1051

Analyze (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 157448921) is (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CN5CCC(C(F)(F)F)CC5)c4O)C[C@@]3(C)[C@H](O)C12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)c6ccno6)cc5)c4C[C@H]3C[C@@H]12.CN(C)c1cc(CN2CCC3CCCCC3C2)c(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(CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2)Cc1ccccc1.COc1ccc(-c2cc(CCC(C)CF)c(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)cn1.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is GOKQSVDIYCANLB-LEJUYVHFSA-N. The full InChI is InChI=1S/C34H42N4O7.C33H44N4O7.C32H36FN3O8.C31H28N4O9.C29H34F3N3O8/c1-36(2)23-16-19(12-9-13-38(5)17-18-10-7-6-8-11-18)28(39)25-21(23)14-20-15-22-27(37(3)4)30(41)26(33(35)44)32(43)34(22,45)31(42)24(20)29(25)40;1-35(2)22-13-19(15-37-10-9-16-7-5-6-8-17(16)14-37)27(38)24-20(22)11-18-12-21-26(36(3)4)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(24)39;1-14(12-33)5-6-15-9-18(16-7-8-21(44-4)35-13-16)19-10-17-11-20-25(36(2)3)28(39)24(31(34)42)30(41)32(20,43)29(40)22(17)27(38)23(19)26(15)37;1-35(2)24-18-12-14-11-17-16(13-3-5-15(6-4-13)34-30(42)20-9-10-33-44-20)7-8-19(36)22(17)25(37)21(14)27(39)31(18,43)28(40)23(26(24)38)29(32)41;1-27-10-12-4-5-13(11-35-8-6-14(7-9-35)29(30,31)32)20(36)15(12)21(37)18(27)25(41)28(43)17(24(27)40)19(34(2)3)22(38)16(23(28)39)26(33)42/h6-8,10-11,16,20,22,27,39-40,43,45H,9,12-15,17H2,1-5H3,(H2,35,44);13,16-18,21,26,38-39,42,44H,5-12,14-15H2,1-4H3,(H2,34,43);7-9,13-14,17,20,25,37-38,41,43H,5-6,10-12H2,1-4H3,(H2,34,42);3-10,14,18,24,36-37,40,43H,11-12H2,1-2H3,(H2,32,41)(H,34,42);4-5,14,17,19,24,36-37,39-40,43H,6-11H2,1-3H3,(H2,33,42)/t20-,22-,27-,34-;16?,17?,18-,21-,26-,33-;14?,17-,20-,25-,32-;14-,18-,24-,31-;17?,19?,24-,27-,28-/m00001/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 3047.30 g/mol, XLogP of 9.68, 31 rotatable bonds, 27 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[3-[benzyl(methyl)amino]propyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;N-[4-[(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]phenyl]-1,2-oxazole-5-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4-fluoro-3-methylbutyl)-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-5a-methyl-3,12-dioxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 157448921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).