(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H26F3N3O8 — CID 54741468

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741468) has the molecular formula C24H26F3N3O8 and a molecular weight of 541.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54741468
• Molecular Formula: C24H26F3N3O8
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.17
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNOCC(F)(F)F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C24H26F3N3O8/c1-30(2)17-12-6-10-5-11-9(7-29-38-8-23(25,26)27)3-4-13(31)15(11)18(32)14(10)20(34)24(12,37)21(35)16(19(17)33)22(28)36/h3-4,10,12,17,29,31-32,35,37H,5-8H2,1-2H3,(H2,28,36)/t10-,12-,17-,24-/m0/s1
• InChIKey: IVBLSHUDSDKDQW-KGWNKILJSA-N
• XLogP: 0.55
• TPSA: 182.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741468) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNOCC(F)(F)F)c4C[C@H]3C[C@@H]12.

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

The InChIKey is IVBLSHUDSDKDQW-KGWNKILJSA-N. The full InChI is InChI=1S/C24H26F3N3O8/c1-30(2)17-12-6-10-5-11-9(7-29-38-8-23(25,26)27)3-4-13(31)15(11)18(32)14(10)20(34)24(12,37)21(35)16(19(17)33)22(28)36/h3-4,10,12,17,29,31-32,35,37H,5-8H2,1-2H3,(H2,28,36)/t10-,12-,17-,24-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.48 g/mol, XLogP of 0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2,2,2-trifluoroethoxyamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).