(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H36FN3O7 — CID 123148657

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123148657) has the molecular formula C28H36FN3O7 and a molecular weight of 545.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123148657
• Molecular Formula: C28H36FN3O7
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.25
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC(C)C
• InChI: InChI=1S/C28H36FN3O7/c1-6-32(10-12(2)3)11-14-9-17(33)19-15(21(14)29)7-13-8-16-22(31(4)5)24(35)20(27(30)38)26(37)28(16,39)25(36)18(13)23(19)34/h9,12-13,16,18,20,22,33,39H,6-8,10-11H2,1-5H3,(H2,30,38)/t13-,16-,18?,20?,22-,28-/m0/s1
• InChIKey: QDUBRUDJMXWOIS-CLXXSLQASA-N
• XLogP: 0.48
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123148657) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QDUBRUDJMXWOIS-CLXXSLQASA-N. The full InChI is InChI=1S/C28H36FN3O7/c1-6-32(10-12(2)3)11-14-9-17(33)19-15(21(14)29)7-13-8-16-22(31(4)5)24(35)20(27(30)38)26(37)28(16,39)25(36)18(13)23(19)34/h9,12-13,16,18,20,22,33,39H,6-8,10-11H2,1-5H3,(H2,30,38)/t13-,16-,18?,20?,22-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(2-methylpropyl)amino]methyl]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123148657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).