(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H28N2O9 — CID 91180838

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91180838) has the molecular formula C29H28N2O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91180838
• Molecular Formula: C29H28N2O9
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.18
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2c(-c3cccc(C=O)c3)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C29H28N2O9/c1-11-16-14(13-6-4-5-12(9-13)10-32)7-8-15(33)18(16)23(34)19-17(11)24(35)21-22(31(2)3)25(36)20(28(30)39)27(38)29(21,40)26(19)37/h4-11,17,19-22,24,33,35,40H,1-3H3,(H2,30,39)/t11-,17+,19?,20?,21+,22-,24-,29-/m0/s1
• InChIKey: JAMUFQYEZTVEKY-JPIKUGLHSA-N
• XLogP: -0.12
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91180838) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(-c3cccc(C=O)c3)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JAMUFQYEZTVEKY-JPIKUGLHSA-N. The full InChI is InChI=1S/C29H28N2O9/c1-11-16-14(13-6-4-5-12(9-13)10-32)7-8-15(33)18(16)23(34)19-17(11)24(35)21-22(31(2)3)25(36)20(28(30)39)27(38)29(21,40)26(19)37/h4-11,17,19-22,24,33,35,40H,1-3H3,(H2,30,39)/t11-,17+,19?,20?,21+,22-,24-,29-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 548.55 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91180838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).