(4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H19F3N2O7 — CID 118952050

About (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118952050) has the molecular formula C26H19F3N2O7 and a molecular weight of 528.44 g/mol. Its IUPAC name is (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118952050
• Molecular Formula: C26H19F3N2O7
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.11
• IUPAC Name: (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(N=O)=C3C(=O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4CC3C[C@H]2CC1=O
• InChI: InChI=1S/C26H19F3N2O7/c27-26(28,29)12-3-1-10(2-4-12)14-5-6-16(32)19-15(14)8-11-7-13-9-17(33)20(24(30)36)23(35)25(13,37)22(31-38)18(11)21(19)34/h1-6,11,13,32,35,37H,7-9H2,(H2,30,36)/t11?,13-,25-/m0/s1
• InChIKey: LTMWZGRXAMFVCW-FGMKXDQUSA-N
• XLogP: 3.47
• TPSA: 167.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118952050) is (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(N=O)=C3C(=O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4CC3C[C@H]2CC1=O.

What is the InChIKey of (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LTMWZGRXAMFVCW-FGMKXDQUSA-N. The full InChI is InChI=1S/C26H19F3N2O7/c27-26(28,29)12-3-1-10(2-4-12)14-5-6-16(32)19-15(14)8-11-7-13-9-17(33)20(24(30)36)23(35)25(13,37)22(31-38)18(11)21(19)34/h1-6,11,13,32,35,37H,7-9H2,(H2,30,36)/t11?,13-,25-/m0/s1.

What are the key properties of (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 528.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118952050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).