(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate

C119H124F9N17O34S — CID 158689498

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate (PubChem CID 158689498) has the molecular formula C119H124F9N17O34S and a molecular weight of 2539.43 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate
• PubChem CID: 158689498
• Molecular Formula: C119H124F9N17O34S
• Molecular Weight: 2539.43 g/mol
• Exact Mass: 2537.81
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate
• SMILES: C=CCOC(=O)Nc1cc(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.CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)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.Cc1ccc(OC(=O)Nc2ccc(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
• InChI: InChI=1S/C32H31F6N5O7S.C31H32F3N5O9.C29H29N3O9.C27H32N4O9/c1-42(2)18-10-17(41-29(51)40-14-8-12(31(33,34)35)7-13(9-14)32(36,37)38)23(44)20-15(18)5-11-6-16-22(43(3)4)25(46)21(28(39)49)27(48)30(16,50)26(47)19(11)24(20)45;1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41;1-12-4-6-14(7-5-12)41-28(39)31-17-8-9-18(33)20-15(17)10-13-11-16-22(32(2)3)24(35)21(27(30)38)26(37)29(16,40)25(36)19(13)23(20)34;1-6-7-40-26(38)29-14-10-15(30(2)3)12-8-11-9-13-19(31(4)5)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(33)17(12)20(14)32/h7-11,16,22,44-45,48,50H,5-6H2,1-4H3,(H2,39,49)(H2,40,41,51);5-8,11-12,16,22,40-41,44,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46);4-9,13,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);6,10-11,13,19,32-33,36,39H,1,7-9H2,2-5H3,(H2,28,37)(H,29,38)/t11-,16-,22-,30-;12-,16-,22-,30-;13-,16-,22-,29-;11-,13-,19-,27-/m0000/s1
• InChIKey: BKSUPWWQVUGYKZ-ADKJRUGBSA-N
• XLogP: 9.10
• TPSA: 806.36 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.43
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate (CID 158689498) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate?

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate is C=CCOC(=O)Nc1cc(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.CN(C)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)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(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)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.Cc1ccc(OC(=O)Nc2ccc(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.

What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate?

The InChIKey is BKSUPWWQVUGYKZ-ADKJRUGBSA-N. The full InChI is InChI=1S/C32H31F6N5O7S.C31H32F3N5O9.C29H29N3O9.C27H32N4O9/c1-42(2)18-10-17(41-29(51)40-14-8-12(31(33,34)35)7-13(9-14)32(36,37)38)23(44)20-15(18)5-11-6-16-22(43(3)4)25(46)21(28(39)49)27(48)30(16,50)26(47)19(11)24(20)45;1-38(2)18-11-17(37-29(46)36-13-5-7-14(8-6-13)48-31(32,33)34)23(40)20-15(18)9-12-10-16-22(39(3)4)25(42)21(28(35)45)27(44)30(16,47)26(43)19(12)24(20)41;1-12-4-6-14(7-5-12)41-28(39)31-17-8-9-18(33)20-15(17)10-13-11-16-22(32(2)3)24(35)21(27(30)38)26(37)29(16,40)25(36)19(13)23(20)34;1-6-7-40-26(38)29-14-10-15(30(2)3)12-8-11-9-13-19(31(4)5)22(34)18(25(28)37)24(36)27(13,39)23(35)16(11)21(33)17(12)20(14)32/h7-11,16,22,44-45,48,50H,5-6H2,1-4H3,(H2,39,49)(H2,40,41,51);5-8,11-12,16,22,40-41,44,47H,9-10H2,1-4H3,(H2,35,45)(H2,36,37,46);4-9,13,16,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39);6,10-11,13,19,32-33,36,39H,1,7-9H2,2-5H3,(H2,28,37)(H,29,38)/t11-,16-,22-,30-;12-,16-,22-,30-;13-,16-,22-,29-;11-,13-,19-,27-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate?

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate has a molecular weight of 2539.43 g/mol, XLogP of 9.10, 21 rotatable bonds, 26 hydrogen bond donors, and 42 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-3,12-dioxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4-methylphenyl) N-[(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]carbamate;prop-2-enyl N-[(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]carbamate is sourced from PubChem (CID 158689498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).