(4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C125H139N13O30 — CID 159756569

About (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159756569) has the molecular formula C125H139N13O30 and a molecular weight of 2303.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 159756569
• Molecular Formula: C125H139N13O30
• Molecular Weight: 2303.55 g/mol
• Exact Mass: 2301.98
• IUPAC Name: (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.CC(=O)Nc1cccc(-c2ccc(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)c1.CN(C)CCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CNCc6ccccc6)c5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C35H35N3O7.C31H34N4O8.C30H41N3O7.C29H29N3O8/c1-38(2)29-24-15-21-14-23-22(20-10-6-9-19(13-20)17-37-16-18-7-4-3-5-8-18)11-12-25(39)27(23)30(40)26(21)32(42)35(24,45)33(43)28(31(29)41)34(36)44;1-13(36)33-16-8-6-7-14(9-16)17-12-20(34(2)3)18-10-15-11-19-24(35(4)5)27(39)23(30(32)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(17)37;1-29(2,3)31-28(39)22-25(36)23(33(6)7)18-14-16-13-17-15(9-8-12-32(4)5)10-11-19(34)21(17)24(35)20(16)26(37)30(18,40)27(22)38;1-12(33)31-15-6-4-5-13(9-15)16-7-8-19(34)21-17(16)10-14-11-18-23(32(2)3)25(36)22(28(30)39)27(38)29(18,40)26(37)20(14)24(21)35/h3-13,21,24,29,37,39-40,43,45H,14-17H2,1-2H3,(H2,36,44);6-9,12,15,19,24,37-38,41,43H,10-11H2,1-5H3,(H2,32,42)(H,33,36);10-11,16,18,23,34-35,38,40H,8-9,12-14H2,1-7H3,(H,31,39);4-9,14,18,23,34-35,38,40H,10-11H2,1-3H3,(H2,30,39)(H,31,33)/t21-,24-,29-,35-;15-,19-,24-,31-;16-,18-,23-,30-;14-,18-,23-,29-/m0000/s1
• InChIKey: VFNPPIDEIOWWBQ-GDBRNQMLSA-N
• XLogP: 8.05
• TPSA: 708.28 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.55
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159756569) is (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)Nc1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.CC(=O)Nc1cccc(-c2ccc(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)c1.CN(C)CCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CNCc6ccccc6)c5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is VFNPPIDEIOWWBQ-GDBRNQMLSA-N. The full InChI is InChI=1S/C35H35N3O7.C31H34N4O8.C30H41N3O7.C29H29N3O8/c1-38(2)29-24-15-21-14-23-22(20-10-6-9-19(13-20)17-37-16-18-7-4-3-5-8-18)11-12-25(39)27(23)30(40)26(21)32(42)35(24,45)33(43)28(31(29)41)34(36)44;1-13(36)33-16-8-6-7-14(9-16)17-12-20(34(2)3)18-10-15-11-19-24(35(4)5)27(39)23(30(32)42)29(41)31(19,43)28(40)21(15)26(38)22(18)25(17)37;1-29(2,3)31-28(39)22-25(36)23(33(6)7)18-14-16-13-17-15(9-8-12-32(4)5)10-11-19(34)21(17)24(35)20(16)26(37)30(18,40)27(22)38;1-12(33)31-15-6-4-5-13(9-15)16-7-8-19(34)21-17(16)10-14-11-18-23(32(2)3)25(36)22(28(30)39)27(38)29(18,40)26(37)20(14)24(21)35/h3-13,21,24,29,37,39-40,43,45H,14-17H2,1-2H3,(H2,36,44);6-9,12,15,19,24,37-38,41,43H,10-11H2,1-5H3,(H2,32,42)(H,33,36);10-11,16,18,23,34-35,38,40H,8-9,12-14H2,1-7H3,(H,31,39);4-9,14,18,23,34-35,38,40H,10-11H2,1-3H3,(H2,30,39)(H,31,33)/t21-,24-,29-,35-;15-,19-,24-,31-;16-,18-,23-,30-;14-,18-,23-,29-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2303.55 g/mol, XLogP of 8.05, 22 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-(3-acetamidophenyl)-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)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[3-[(benzylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-N-tert-butyl-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).