(4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H26FN3O8 — CID 90904241

About (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90904241) has the molecular formula C28H26FN3O8 and a molecular weight of 551.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90904241
• Molecular Formula: C28H26FN3O8
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.17
• IUPAC Name: (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H26FN3O8/c1-32(2)20-14-9-12-8-13-15(29)10-16(31-27(39)11-6-4-3-5-7-11)21(33)18(13)22(34)17(12)24(36)28(14,40)25(37)19(23(20)35)26(30)38/h3-7,10,12,14,17,19-20,33,40H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,17?,19?,20-,28-/m0/s1
• InChIKey: JSYGPMOBVSRUTI-GIEFNMACSA-N
• XLogP: 0.26
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90904241) is (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JSYGPMOBVSRUTI-GIEFNMACSA-N. The full InChI is InChI=1S/C28H26FN3O8/c1-32(2)20-14-9-12-8-13-15(29)10-16(31-27(39)11-6-4-3-5-7-11)21(33)18(13)22(34)17(12)24(36)28(14,40)25(37)19(23(20)35)26(30)38/h3-7,10,12,14,17,19-20,33,40H,8-9H2,1-2H3,(H2,30,38)(H,31,39)/t12-,14-,17?,19?,20-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-benzamido-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90904241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).