(4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H24FN3O9 — CID 140505660

About (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505660) has the molecular formula C27H24FN3O9 and a molecular weight of 553.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505660
• Molecular Formula: C27H24FN3O9
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.15
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(NC(=O)Nc3ccc(F)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C27H24FN3O9/c1-9-12-6-7-14(31-26(39)30-11-4-2-10(28)3-5-11)21(34)17(12)22(35)19-16(9)20(33)13-8-15(32)18(25(29)38)23(36)27(13,40)24(19)37/h2-7,9,13,16,20,33-36,40H,8H2,1H3,(H2,29,38)(H2,30,31,39)/t9-,13+,16+,20+,27+/m0/s1
• InChIKey: IHONIDRQWPQVOC-JQOFPHRMSA-N
• XLogP: 1.74
• TPSA: 219.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505660) is (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)Nc3ccc(F)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IHONIDRQWPQVOC-JQOFPHRMSA-N. The full InChI is InChI=1S/C27H24FN3O9/c1-9-12-6-7-14(31-26(39)30-11-4-2-10(28)3-5-11)21(34)17(12)22(35)19-16(9)20(33)13-8-15(32)18(25(29)38)23(36)27(13,40)24(19)37/h2-7,9,13,16,20,33-36,40H,8H2,1H3,(H2,29,38)(H2,30,31,39)/t9-,13+,16+,20+,27+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 553.50 g/mol, XLogP of 1.74, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).