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

C27H25FN2O7 — CID 59293030

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

(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59293030) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59293030
• Molecular Formula: C27H25FN2O7
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.16
• IUPAC Name: (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-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(F)c4[C@H](c4ccccc4)[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H25FN2O7/c1-30(2)21-13-10-12-16(11-6-4-3-5-7-11)18-14(28)8-9-15(31)19(18)22(32)17(12)24(34)27(13,37)25(35)20(23(21)33)26(29)36/h3-9,12-13,16,21,31-32,35,37H,10H2,1-2H3,(H2,29,36)/t12-,13+,16-,21+,27+/m1/s1
• InChIKey: ZIMCTDWXPBIQBW-IYZNXBMASA-N
• XLogP: 1.69
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	1.69
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,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59293030) is (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-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(F)c4[C@H](c4ccccc4)[C@H]3C[C@@H]12.

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

The InChIKey is ZIMCTDWXPBIQBW-IYZNXBMASA-N. The full InChI is InChI=1S/C27H25FN2O7/c1-30(2)21-13-10-12-16(11-6-4-3-5-7-11)18-14(28)8-9-15(31)19(18)22(32)17(12)24(34)27(13,37)25(35)20(23(21)33)26(29)36/h3-9,12-13,16,21,31-32,35,37H,10H2,1-2H3,(H2,29,36)/t12-,13+,16-,21+,27+/m1/s1.

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

(4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 1.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59293030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).