(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C126H139N11O34 — CID 160623161

About (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160623161) has the molecular formula C126H139N11O34 and a molecular weight of 2351.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 160623161
• Molecular Formula: C126H139N11O34
• Molecular Weight: 2351.54 g/mol
• Exact Mass: 2349.95
• IUPAC Name: (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]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)c(CCC(=O)C5CC5)cc(-c5ccc(C(C)(C)C)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)c(N)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12.COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c(OC)c1OC.COc1ccc(-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)cc1CN1CCN(C)CC1
• InChI: InChI=1S/C37H42N2O8.C34H40N4O8.C30H32N2O10.C25H25N3O8/c1-36(2,3)21-11-8-17(9-12-21)22-14-19(10-13-25(40)18-6-7-18)30(41)27-23(22)15-20-16-24-29(39(4)5)32(43)28(35(38)46)34(45)37(24,47)33(44)26(20)31(27)42;1-36(2)28-22-15-18-14-21-20(17-5-8-24(46-4)19(13-17)16-38-11-9-37(3)10-12-38)6-7-23(39)26(21)29(40)25(18)31(42)34(22,45)32(43)27(30(28)41)33(35)44;1-32(2)22-16-11-12-10-15-13(14-7-9-18(40-3)26(42-5)25(14)41-4)6-8-17(33)20(15)23(34)19(12)27(36)30(16,39)28(37)21(24(22)35)29(31)38;1-28(2)18-13-6-10-5-12-11(9-3-4-36-8-9)7-14(26)19(29)16(12)20(30)15(10)22(32)25(13,35)23(33)17(21(18)31)24(27)34/h8-9,11-12,14,18,20,24,29,41-42,45,47H,6-7,10,13,15-16H2,1-5H3,(H2,38,46);5-8,13,18,22,28,39-40,43,45H,9-12,14-16H2,1-4H3,(H2,35,44);6-9,12,16,22,33-34,37,39H,10-11H2,1-5H3,(H2,31,38);3-4,7-8,10,13,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t20-,24-,29?,37-;18-,22-,28-,34-;12-,16-,22?,30-;10-,13-,18-,25-/m0000/s1
• InChIKey: NLEZYFQPJUDWED-UDOHMGBNSA-N
• XLogP: 7.69
• TPSA: 745.19 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 41
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2351.54
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160623161) is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]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)c(CCC(=O)C5CC5)cc(-c5ccc(C(C)(C)C)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)c(N)cc(-c5ccoc5)c4C[C@H]3C[C@@H]12.COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c(OC)c1OC.COc1ccc(-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)cc1CN1CCN(C)CC1.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NLEZYFQPJUDWED-UDOHMGBNSA-N. The full InChI is InChI=1S/C37H42N2O8.C34H40N4O8.C30H32N2O10.C25H25N3O8/c1-36(2,3)21-11-8-17(9-12-21)22-14-19(10-13-25(40)18-6-7-18)30(41)27-23(22)15-20-16-24-29(39(4)5)32(43)28(35(38)46)34(45)37(24,47)33(44)26(20)31(27)42;1-36(2)28-22-15-18-14-21-20(17-5-8-24(46-4)19(13-17)16-38-11-9-37(3)10-12-38)6-7-23(39)26(21)29(40)25(18)31(42)34(22,45)32(43)27(30(28)41)33(35)44;1-32(2)22-16-11-12-10-15-13(14-7-9-18(40-3)26(42-5)25(14)41-4)6-8-17(33)20(15)23(34)19(12)27(36)30(16,39)28(37)21(24(22)35)29(31)38;1-28(2)18-13-6-10-5-12-11(9-3-4-36-8-9)7-14(26)19(29)16(12)20(30)15(10)22(32)25(13,35)23(33)17(21(18)31)24(27)34/h8-9,11-12,14,18,20,24,29,41-42,45,47H,6-7,10,13,15-16H2,1-5H3,(H2,38,46);5-8,13,18,22,28,39-40,43,45H,9-12,14-16H2,1-4H3,(H2,35,44);6-9,12,16,22,33-34,37,39H,10-11H2,1-5H3,(H2,31,38);3-4,7-8,10,13,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t20-,24-,29?,37-;18-,22-,28-,34-;12-,16-,22?,30-;10-,13-,18-,25-/m0000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 2351.54 g/mol, XLogP of 7.69, 22 rotatable bonds, 21 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-7-(4-tert-butylphenyl)-9-(3-cyclopropyl-3-oxopropyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2,3,4-trimethoxyphenyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160623161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).