(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37F3N4O7 — CID 137476044

About (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476044) has the molecular formula C29H37F3N4O7 and a molecular weight of 610.63 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476044
• Molecular Formula: C29H37F3N4O7
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.26
• IUPAC Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(CC(F)(F)F)N(C)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C29H37F3N4O7/c1-12(10-28(30,31)32)36(6)11-14-9-17(34(2)3)15-7-13-8-16-21(35(4)5)24(39)20(27(33)42)26(41)29(16,43)25(40)18(13)23(38)19(15)22(14)37/h9,12-13,16,21,37-38,41,43H,7-8,10-11H2,1-6H3,(H2,33,42)/t12?,13-,16-,21+,29-/m0/s1
• InChIKey: WGPHLGKLPWTLQY-CDYBTYTISA-N
• XLogP: 1.80
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476044) is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(CC(F)(F)F)N(C)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is WGPHLGKLPWTLQY-CDYBTYTISA-N. The full InChI is InChI=1S/C29H37F3N4O7/c1-12(10-28(30,31)32)36(6)11-14-9-17(34(2)3)15-7-13-8-16-21(35(4)5)24(39)20(27(33)42)26(41)29(16,43)25(40)18(13)23(38)19(15)22(14)37/h9,12-13,16,21,37-38,41,43H,7-8,10-11H2,1-6H3,(H2,33,42)/t12?,13-,16-,21+,29-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 610.63 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methyl(4,4,4-trifluorobutan-2-yl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).