(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H23F3N2O7 — CID 54740522

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54740522) has the molecular formula C24H23F3N2O7 and a molecular weight of 508.45 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-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-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54740522
• Molecular Formula: C24H23F3N2O7
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.15
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=C(c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O7/c1-8(24(25,26)27)10-4-5-13(30)15-11(10)6-9-7-12-17(29(2)3)19(32)16(22(28)35)21(34)23(12,36)20(33)14(9)18(15)31/h4-5,9,12,17,30-31,34,36H,1,6-7H2,2-3H3,(H2,28,35)/t9-,12-,17-,23-/m0/s1
• InChIKey: DJCAKNAYJLZPME-NOUYFSLNSA-N
• XLogP: 1.54
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
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 (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-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-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54740522) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-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-(3,3,3-trifluoroprop-1-en-2-yl)-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-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C(c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(F)(F)F.

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

The InChIKey is DJCAKNAYJLZPME-NOUYFSLNSA-N. The full InChI is InChI=1S/C24H23F3N2O7/c1-8(24(25,26)27)10-4-5-13(30)15-11(10)6-9-7-12-17(29(2)3)19(32)16(22(28)35)21(34)23(12,36)20(33)14(9)18(15)31/h4-5,9,12,17,30-31,34,36H,1,6-7H2,2-3H3,(H2,28,35)/t9-,12-,17-,23-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 1.54, 3 rotatable bonds, 5 hydrogen bond donors, and 8 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-(3,3,3-trifluoroprop-1-en-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54740522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).