(4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C129H123N13O32 — CID 158589823

About (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158589823) has the molecular formula C129H123N13O32 and a molecular weight of 2367.46 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158589823
• Molecular Formula: C129H123N13O32
• Molecular Weight: 2367.46 g/mol
• Exact Mass: 2365.84
• IUPAC Name: (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCCC#N)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNc6ccccc6)cc5)c4C[C@H]3C[C@@H]12.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)c6ccco6)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CC(=O)c6ccno6)c5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C34H33N3O7.2C32H29N3O9.C31H32N4O7/c1-37(2)28-23-15-19-14-22-21(18-10-8-17(9-11-18)16-36-20-6-4-3-5-7-20)12-13-24(38)26(22)29(39)25(19)31(41)34(23,44)32(42)27(30(28)40)33(35)43;1-35(2)25-19-13-15-12-18-17(14-5-7-16(8-6-14)34-31(42)21-4-3-11-44-21)9-10-20(36)23(18)26(37)22(15)28(39)32(19,43)29(40)24(27(25)38)30(33)41;1-35(2)26-19-13-16-12-18-17(15-5-3-4-14(10-15)11-21(37)22-8-9-34-44-22)6-7-20(36)24(18)27(38)23(16)29(40)32(19,43)30(41)25(28(26)39)31(33)42;1-35(2)25-20-13-17-12-19-18(16-6-4-15(5-7-16)14-34-11-3-10-32)8-9-21(36)23(19)26(37)22(17)28(39)31(20,42)29(40)24(27(25)38)30(33)41/h3-13,19,23,28,36,38-39,42,44H,14-16H2,1-2H3,(H2,35,43);3-11,15,19,25,36-37,40,43H,12-13H2,1-2H3,(H2,33,41)(H,34,42);3-10,16,19,26,36,38,41,43H,11-13H2,1-2H3,(H2,33,42);4-9,17,20,25,34,36-37,40,42H,3,11-14H2,1-2H3,(H2,33,41)/t19-,23-,28-,34-;15-,19-,25-,32-;16-,19-,26+,32-;17-,20-,25?,31-/m0000/s1
• InChIKey: MILCLBDLJCRKNF-PSGQMGAESA-N
• XLogP: 9.40
• TPSA: 778.75 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.46
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158589823) is (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCCC#N)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNc6ccccc6)cc5)c4C[C@H]3C[C@@H]12.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)c6ccco6)cc5)c4C[C@H]3C[C@@H]12.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CC(=O)c6ccno6)c5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MILCLBDLJCRKNF-PSGQMGAESA-N. The full InChI is InChI=1S/C34H33N3O7.2C32H29N3O9.C31H32N4O7/c1-37(2)28-23-15-19-14-22-21(18-10-8-17(9-11-18)16-36-20-6-4-3-5-7-20)12-13-24(38)26(22)29(39)25(19)31(41)34(23,44)32(42)27(30(28)40)33(35)43;1-35(2)25-19-13-15-12-18-17(14-5-7-16(8-6-14)34-31(42)21-4-3-11-44-21)9-10-20(36)23(18)26(37)22(15)28(39)32(19,43)29(40)24(27(25)38)30(33)41;1-35(2)26-19-13-16-12-18-17(15-5-3-4-14(10-15)11-21(37)22-8-9-34-44-22)6-7-20(36)24(18)27(38)23(16)29(40)32(19,43)30(41)25(28(26)39)31(33)42;1-35(2)25-20-13-17-12-19-18(16-6-4-15(5-7-16)14-34-11-3-10-32)8-9-21(36)23(19)26(37)22(17)28(39)31(20,42)29(40)24(27(25)38)30(33)41/h3-13,19,23,28,36,38-39,42,44H,14-16H2,1-2H3,(H2,35,43);3-11,15,19,25,36-37,40,43H,12-13H2,1-2H3,(H2,33,41)(H,34,42);3-10,16,19,26,36,38,41,43H,11-13H2,1-2H3,(H2,33,42);4-9,17,20,25,34,36-37,40,42H,3,11-14H2,1-2H3,(H2,33,41)/t19-,23-,28-,34-;15-,19-,25-,32-;16-,19-,26+,32-;17-,20-,25?,31-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2367.46 g/mol, XLogP of 9.40, 24 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-[4-(anilinomethyl)phenyl]-4-(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]furan-2-carboxamide;(4aS,5aR,12aR)-7-[4-[(2-cyanoethylamino)methyl]phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-[2-(1,2-oxazol-5-yl)-2-oxoethyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).