[2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate

C123H126ClN13O37 — CID 157095933

About [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate

[2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate (PubChem CID 157095933) has the molecular formula C123H126ClN13O37 and a molecular weight of 2413.87 g/mol. Its IUPAC name is [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate.

Molecular Properties

• Compound Name: [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate
• PubChem CID: 157095933
• Molecular Formula: C123H126ClN13O37
• Molecular Weight: 2413.87 g/mol
• Exact Mass: 2411.81
• IUPAC Name: [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate
• SMILES: CC(=O)OCC(=O)Nc1ccc(-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)cc1.CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)NCCCCl)cc5)c4C[C@H]3C[C@@H]12.COC(=O)CCC(=O)Nc1ccc(-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)cc1.COC(=O)Nc1ccc(-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)cc1
• InChI: InChI=1S/C32H33N3O10.C31H33ClN4O8.C31H31N3O10.C29H29N3O9/c1-35(2)26-19-13-15-12-18-17(14-4-6-16(7-5-14)34-21(37)10-11-22(38)45-3)8-9-20(36)24(18)27(39)23(15)29(41)32(19,44)30(42)25(28(26)40)31(33)43;1-36(2)24-19-13-15-12-18-17(14-4-6-16(7-5-14)35-30(43)34-11-3-10-32)8-9-20(37)22(18)25(38)21(15)27(40)31(19,44)28(41)23(26(24)39)29(33)42;1-13(35)44-12-21(37)33-16-6-4-14(5-7-16)17-8-9-20(36)23-18(17)10-15-11-19-25(34(2)3)27(39)24(30(32)42)29(41)31(19,43)28(40)22(15)26(23)38;1-32(2)22-17-11-13-10-16-15(12-4-6-14(7-5-12)31-28(39)41-3)8-9-18(33)20(16)23(34)19(13)25(36)29(17,40)26(37)21(24(22)35)27(30)38/h4-9,15,19,26,36,39,42,44H,10-13H2,1-3H3,(H2,33,43)(H,34,37);4-9,15,19,24,37-38,41,44H,3,10-13H2,1-2H3,(H2,33,42)(H2,34,35,43);4-9,15,19,25,36,38,41,43H,10-12H2,1-3H3,(H2,32,42)(H,33,37);4-9,13,17,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39)/t15-,19-,26-,32-;15-,19-,24?,31-;15-,19-,25-,31-;13-,17-,22-,29-/m0000/s1
• InChIKey: ZVRAWOHGJLJLID-DMXPVIFUSA-N
• XLogP: 6.85
• TPSA: 835.82 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.87
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate?

The IUPAC name of [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate (CID 157095933) is [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate.

What is the SMILES notation for [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate?

The canonical SMILES for [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate is CC(=O)OCC(=O)Nc1ccc(-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)cc1.CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(NC(=O)NCCCCl)cc5)c4C[C@H]3C[C@@H]12.COC(=O)CCC(=O)Nc1ccc(-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)cc1.COC(=O)Nc1ccc(-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)cc1.

What is the InChIKey of [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate?

The InChIKey is ZVRAWOHGJLJLID-DMXPVIFUSA-N. The full InChI is InChI=1S/C32H33N3O10.C31H33ClN4O8.C31H31N3O10.C29H29N3O9/c1-35(2)26-19-13-15-12-18-17(14-4-6-16(7-5-14)34-21(37)10-11-22(38)45-3)8-9-20(36)24(18)27(39)23(15)29(41)32(19,44)30(42)25(28(26)40)31(33)43;1-36(2)24-19-13-15-12-18-17(14-4-6-16(7-5-14)35-30(43)34-11-3-10-32)8-9-20(37)22(18)25(38)21(15)27(40)31(19,44)28(41)23(26(24)39)29(33)42;1-13(35)44-12-21(37)33-16-6-4-14(5-7-16)17-8-9-20(36)23-18(17)10-15-11-19-25(34(2)3)27(39)24(30(32)42)29(41)31(19,43)28(40)22(15)26(23)38;1-32(2)22-17-11-13-10-16-15(12-4-6-14(7-5-12)31-28(39)41-3)8-9-18(33)20(16)23(34)19(13)25(36)29(17,40)26(37)21(24(22)35)27(30)38/h4-9,15,19,26,36,39,42,44H,10-13H2,1-3H3,(H2,33,43)(H,34,37);4-9,15,19,24,37-38,41,44H,3,10-13H2,1-2H3,(H2,33,42)(H2,34,35,43);4-9,15,19,25,36,38,41,43H,10-12H2,1-3H3,(H2,32,42)(H,33,37);4-9,13,17,22,33-34,37,40H,10-11H2,1-3H3,(H2,30,38)(H,31,39)/t15-,19-,26-,32-;15-,19-,24?,31-;15-,19-,25-,31-;13-,17-,22-,29-/m0000/s1.

What are the key properties of [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate?

[2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate has a molecular weight of 2413.87 g/mol, XLogP of 6.85, 24 rotatable bonds, 25 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[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]anilino]-2-oxoethyl] acetate;(4aS,5aR,12aR)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methyl 4-[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]anilino]-4-oxobutanoate;methyl 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]carbamate is sourced from PubChem (CID 157095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).