(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C181H190BrCl2F6N25O51S — CID 159831336

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)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(C)c1cc(NC(=O)Nc2cccc3ccccc23)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.C[C@H]1c2ccc(NC(=O)NC(C)(C)C)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21.C[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=O)OCCBr)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C34H35N5O8.C33H32N4O8S.C31H31ClF3N5O8.C31H30ClF3N4O9.C27H34N4O8.C25H28BrN3O10/c1-38(2)22-14-21(37-33(46)36-20-11-7-9-15-8-5-6-10-17(15)20)27(40)24-18(22)12-16-13-19-26(39(3)4)29(42)25(32(35)45)31(44)34(19,47)30(43)23(16)28(24)41;1-13-15-11-12-18(36-32(46)35-17-10-6-8-14-7-4-5-9-16(14)17)25(38)20(15)26(39)21-19(13)27(40)23-24(37(2)3)28(41)22(31(34)44)30(43)33(23,45)29(21)42;1-39(2)18-10-17(38-29(47)37-16-6-5-12(32)9-14(16)31(33,34)35)23(41)20-13(18)7-11-8-15-22(40(3)4)25(43)21(28(36)46)27(45)30(15,48)26(44)19(11)24(20)42;1-10-12-5-7-15(38-29(47)37-14-6-4-11(9-32)8-13(14)31(33,34)35)22(40)17(12)23(41)18-16(10)24(42)20-21(39(2)3)25(43)19(28(36)46)27(45)30(20,48)26(18)44;1-9-10-7-8-11(29-26(39)30-27(2,3)4)19(32)13(10)21(34)15-12(9)20(33)14-16(22(15)35)23(36)17(25(28)38)24(37)18(14)31(5)6;1-8-9-4-5-10(28-24(37)39-7-6-26)17(30)12(9)18(31)13-11(8)19(32)15-16(29(2)3)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-11,14,16,19,26,40-41,44,47H,12-13H2,1-4H3,(H2,35,45)(H2,36,37,46);4-13,19,23-24,27,38-40,43,45H,1-3H3,(H2,34,44)(H2,35,36,46);5-6,9-11,15,22,41-42,45,48H,7-8H2,1-4H3,(H2,36,46)(H2,37,38,47);4-8,10,16,20-21,24,40-42,45,48H,9H2,1-3H3,(H2,36,46)(H2,37,38,47);7-9,12,14,16,18,20,32-34,37H,1-6H3,(H2,28,38)(H2,29,30,39);4-5,8,11,15-16,19,30-32,35,38H,6-7H2,1-3H3,(H2,27,36)(H,28,37)/t16-,19-,26-,34-;13-,19+,23+,24-,27-,33-;11-,15-,22-,30-;10-,16+,20+,21-,24-,30-;9-,12?,14?,16?,18-,20?;8-,11+,15+,16-,19-,25-/m000000/s1
InChIKeyYHTCRHSBPKVPDB-BZLWBRNFSA-N
MW3828.50 g/mol
LogP13.27
Rot. Bonds27

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 159831336) has the molecular formula C181H190BrCl2F6N25O51S and a molecular weight of 3828.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID159831336
Molecular FormulaC181H190BrCl2F6N25O51S
Molecular Weight3828.50 g/mol
Exact Mass3824.12
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)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(C)c1cc(NC(=O)Nc2cccc3ccccc23)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.C[C@H]1c2ccc(NC(=O)NC(C)(C)C)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21.C[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=O)OCCBr)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C34H35N5O8.C33H32N4O8S.C31H31ClF3N5O8.C31H30ClF3N4O9.C27H34N4O8.C25H28BrN3O10/c1-38(2)22-14-21(37-33(46)36-20-11-7-9-15-8-5-6-10-17(15)20)27(40)24-18(22)12-16-13-19-26(39(3)4)29(42)25(32(35)45)31(44)34(19,47)30(43)23(16)28(24)41;1-13-15-11-12-18(36-32(46)35-17-10-6-8-14-7-4-5-9-16(14)17)25(38)20(15)26(39)21-19(13)27(40)23-24(37(2)3)28(41)22(31(34)44)30(43)33(23,45)29(21)42;1-39(2)18-10-17(38-29(47)37-16-6-5-12(32)9-14(16)31(33,34)35)23(41)20-13(18)7-11-8-15-22(40(3)4)25(43)21(28(36)46)27(45)30(15,48)26(44)19(11)24(20)42;1-10-12-5-7-15(38-29(47)37-14-6-4-11(9-32)8-13(14)31(33,34)35)22(40)17(12)23(41)18-16(10)24(42)20-21(39(2)3)25(43)19(28(36)46)27(45)30(20,48)26(18)44;1-9-10-7-8-11(29-26(39)30-27(2,3)4)19(32)13(10)21(34)15-12(9)20(33)14-16(22(15)35)23(36)17(25(28)38)24(37)18(14)31(5)6;1-8-9-4-5-10(28-24(37)39-7-6-26)17(30)12(9)18(31)13-11(8)19(32)15-16(29(2)3)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-11,14,16,19,26,40-41,44,47H,12-13H2,1-4H3,(H2,35,45)(H2,36,37,46);4-13,19,23-24,27,38-40,43,45H,1-3H3,(H2,34,44)(H2,35,36,46);5-6,9-11,15,22,41-42,45,48H,7-8H2,1-4H3,(H2,36,46)(H2,37,38,47);4-8,10,16,20-21,24,40-42,45,48H,9H2,1-3H3,(H2,36,46)(H2,37,38,47);7-9,12,14,16,18,20,32-34,37H,1-6H3,(H2,28,38)(H2,29,30,39);4-5,8,11,15-16,19,30-32,35,38H,6-7H2,1-3H3,(H2,27,36)(H,28,37)/t16-,19-,26-,34-;13-,19+,23+,24-,27-,33-;11-,15-,22-,30-;10-,16+,20+,21-,24-,30-;9-,12?,14?,16?,18-,20?;8-,11+,15+,16-,19-,25-/m000000/s1
InChIKeyYHTCRHSBPKVPDB-BZLWBRNFSA-N
XLogP13.27
TPSA1262.42 Ų
H-Bond Donors44
H-Bond Acceptors60
Rotatable Bonds27
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003828.50
LogP ≤ 513.27
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1060

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691836
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710809
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72654184
(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505917
9H-fluoren-9-ylmethyl N-[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54684382
(4aR,5aR,12aS)-9-(benzylamino)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476327
[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyloxymethyl 3,5-dimethylbenzoate
CID 54683208
(4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647405
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(4-propan-2-ylphenyl)methylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719088
9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54704038
prop-2-ynyl N-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54719257
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 159831336) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)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(C)c1cc(NC(=O)Nc2cccc3ccccc23)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.C[C@H]1c2ccc(NC(=O)NC(C)(C)C)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21.C[C@H]1c2ccc(NC(=O)Nc3ccc(CCl)cc3C(F)(F)F)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=O)OCCBr)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is YHTCRHSBPKVPDB-BZLWBRNFSA-N. The full InChI is InChI=1S/C34H35N5O8.C33H32N4O8S.C31H31ClF3N5O8.C31H30ClF3N4O9.C27H34N4O8.C25H28BrN3O10/c1-38(2)22-14-21(37-33(46)36-20-11-7-9-15-8-5-6-10-17(15)20)27(40)24-18(22)12-16-13-19-26(39(3)4)29(42)25(32(35)45)31(44)34(19,47)30(43)23(16)28(24)41;1-13-15-11-12-18(36-32(46)35-17-10-6-8-14-7-4-5-9-16(14)17)25(38)20(15)26(39)21-19(13)27(40)23-24(37(2)3)28(41)22(31(34)44)30(43)33(23,45)29(21)42;1-39(2)18-10-17(38-29(47)37-16-6-5-12(32)9-14(16)31(33,34)35)23(41)20-13(18)7-11-8-15-22(40(3)4)25(43)21(28(36)46)27(45)30(15,48)26(44)19(11)24(20)42;1-10-12-5-7-15(38-29(47)37-14-6-4-11(9-32)8-13(14)31(33,34)35)22(40)17(12)23(41)18-16(10)24(42)20-21(39(2)3)25(43)19(28(36)46)27(45)30(20,48)26(18)44;1-9-10-7-8-11(29-26(39)30-27(2,3)4)19(32)13(10)21(34)15-12(9)20(33)14-16(22(15)35)23(36)17(25(28)38)24(37)18(14)31(5)6;1-8-9-4-5-10(28-24(37)39-7-6-26)17(30)12(9)18(31)13-11(8)19(32)15-16(29(2)3)20(33)14(23(27)36)22(35)25(15,38)21(13)34/h5-11,14,16,19,26,40-41,44,47H,12-13H2,1-4H3,(H2,35,45)(H2,36,37,46);4-13,19,23-24,27,38-40,43,45H,1-3H3,(H2,34,44)(H2,35,36,46);5-6,9-11,15,22,41-42,45,48H,7-8H2,1-4H3,(H2,36,46)(H2,37,38,47);4-8,10,16,20-21,24,40-42,45,48H,9H2,1-3H3,(H2,36,46)(H2,37,38,47);7-9,12,14,16,18,20,32-34,37H,1-6H3,(H2,28,38)(H2,29,30,39);4-5,8,11,15-16,19,30-32,35,38H,6-7H2,1-3H3,(H2,27,36)(H,28,37)/t16-,19-,26-,34-;13-,19+,23+,24-,27-,33-;11-,15-,22-,30-;10-,16+,20+,21-,24-,30-;9-,12?,14?,16?,18-,20?;8-,11+,15+,16-,19-,25-/m000000/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 3828.50 g/mol, XLogP of 13.27, 27 rotatable bonds, 44 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-9-[[4-(chloromethyl)-2-(trifluoromethyl)phenyl]carbamoylamino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-bromoethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate;(4S,5S,6R)-9-(tert-butylcarbamoylamino)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 159831336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).