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

C25H26F3N3O8 — CID 54749671

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54749671) has the molecular formula C25H26F3N3O8 and a molecular weight of 553.49 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54749671
• Molecular Formula: C25H26F3N3O8
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.17
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-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(C(=O)CNCC(F)(F)F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C25H26F3N3O8/c1-31(2)18-12-6-9-5-11-10(14(33)7-30-8-24(26,27)28)3-4-13(32)16(11)19(34)15(9)21(36)25(12,39)22(37)17(20(18)35)23(29)38/h3-4,9,12,18,30,32,34,37,39H,5-8H2,1-2H3,(H2,29,38)/t9-,12-,18-,25-/m0/s1
• InChIKey: MOICHJLMZHSDFX-VIQYSOCQSA-N
• XLogP: 0.30
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', '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-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54749671) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-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(C(=O)CNCC(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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MOICHJLMZHSDFX-VIQYSOCQSA-N. The full InChI is InChI=1S/C25H26F3N3O8/c1-31(2)18-12-6-9-5-11-10(14(33)7-30-8-24(26,27)28)3-4-13(32)16(11)19(34)15(9)21(36)25(12,39)22(37)17(20(18)35)23(29)38/h3-4,9,12,18,30,32,34,37,39H,5-8H2,1-2H3,(H2,29,38)/t9-,12-,18-,25-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[2-(2,2,2-trifluoroethylamino)acetyl]-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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 0.30, 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-(2,2,2-trifluoroethylamino)acetyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54749671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).