(4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C93H104N10O23 — CID 158358314

About (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158358314) has the molecular formula C93H104N10O23 and a molecular weight of 1729.90 g/mol. Its IUPAC name is (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158358314
• Molecular Formula: C93H104N10O23
• Molecular Weight: 1729.90 g/mol
• Exact Mass: 1728.73
• IUPAC Name: (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCC(=O)C[C@@H]1[C@H]2C(=C(O)c3c(ccc(NC(=O)Nc4cccc5ccccc45)c3O)[C@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]12.C[C@@H]1c2c(-c3ccccc3)cc(CN)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]21.C[C@@H]1c2c(CN)cc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C37H38N4O9.C29H31N3O7.C27H35N3O7/c1-5-18(42)15-21-24-16(2)19-13-14-23(40-36(49)39-22-12-8-10-17-9-6-7-11-20(17)22)30(43)25(19)31(44)26(24)33(46)37(50)28(21)29(41(3)4)32(45)27(34(37)47)35(38)48;1-12-15-10-17-22(32(2)3)25(35)21(28(31)38)27(37)29(17,39)26(36)19(15)24(34)20-18(12)16(9-14(11-30)23(20)33)13-7-5-4-6-8-13;1-10-12-8-13-19(30(5)6)22(33)18(25(29)36)24(35)27(13,37)23(34)16(12)21(32)17-15(10)11(9-28)7-14(20(17)31)26(2,3)4/h6-14,16,21,24,28-29,43-44,47,50H,5,15H2,1-4H3,(H2,38,48)(H2,39,40,49);4-9,12,15,17,22,33-34,37,39H,10-11,30H2,1-3H3,(H2,31,38);7,10,12-13,19,31-32,35,37H,8-9,28H2,1-6H3,(H2,29,36)/t16-,21-,24+,28+,29-,37+;12-,15+,17-,22+,29-;10-,12+,13-,19+,27-/m100/s1
• InChIKey: LFPYCJBKDSNUCL-IRMBZXNMSA-N
• XLogP: 6.85
• TPSA: 594.41 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.90
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158358314) is (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCC(=O)C[C@@H]1[C@H]2C(=C(O)c3c(ccc(NC(=O)Nc4cccc5ccccc45)c3O)[C@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]12.C[C@@H]1c2c(-c3ccccc3)cc(CN)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]21.C[C@@H]1c2c(CN)cc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]21.

What is the InChIKey of (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LFPYCJBKDSNUCL-IRMBZXNMSA-N. The full InChI is InChI=1S/C37H38N4O9.C29H31N3O7.C27H35N3O7/c1-5-18(42)15-21-24-16(2)19-13-14-23(40-36(49)39-22-12-8-10-17-9-6-7-11-20(17)22)30(43)25(19)31(44)26(24)33(46)37(50)28(21)29(41(3)4)32(45)27(34(37)47)35(38)48;1-12-15-10-17-22(32(2)3)25(35)21(28(31)38)27(37)29(17,39)26(36)19(15)24(34)20-18(12)16(9-14(11-30)23(20)33)13-7-5-4-6-8-13;1-10-12-8-13-19(30(5)6)22(33)18(25(29)36)24(35)27(13,37)23(34)16(12)21(32)17-15(10)11(9-28)7-14(20(17)31)26(2,3)4/h6-14,16,21,24,28-29,43-44,47,50H,5,15H2,1-4H3,(H2,38,48)(H2,39,40,49);4-9,12,15,17,22,33-34,37,39H,10-11,30H2,1-3H3,(H2,31,38);7,10,12-13,19,31-32,35,37H,8-9,28H2,1-6H3,(H2,29,36)/t16-,21-,24+,28+,29-,37+;12-,15+,17-,22+,29-;10-,12+,13-,19+,27-/m100/s1.

What are the key properties of (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 1729.90 g/mol, XLogP of 6.85, 14 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158358314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).