(4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H28N4O8 — CID 90862171

About (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90862171) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90862171
• Molecular Formula: C28H28N4O8
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.19
• IUPAC Name: (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cn1
• InChI: InChI=1S/C28H28N4O8/c1-11(33)31-18-7-4-12(10-30-18)14-5-6-17(34)20-15(14)8-13-9-16-22(32(2)3)24(36)21(27(29)39)26(38)28(16,40)25(37)19(13)23(20)35/h4-7,10,13,16,19,21-22,34,40H,8-9H2,1-3H3,(H2,29,39)(H,30,31,33)/t13-,16-,19?,21?,22-,28-/m1/s1
• InChIKey: YMFGXVPZCYIPKT-CASIACFVSA-N
• XLogP: -0.11
• TPSA: 197.06 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	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90862171) is (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cn1.

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

The InChIKey is YMFGXVPZCYIPKT-CASIACFVSA-N. The full InChI is InChI=1S/C28H28N4O8/c1-11(33)31-18-7-4-12(10-30-18)14-5-6-17(34)20-15(14)8-13-9-16-22(32(2)3)24(36)21(27(29)39)26(38)28(16,40)25(37)19(13)23(20)35/h4-7,10,13,16,19,21-22,34,40H,8-9H2,1-3H3,(H2,29,39)(H,30,31,33)/t13-,16-,19?,21?,22-,28-/m1/s1.

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

(4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-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 -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-7-(6-acetamido-3-pyridinyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90862171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).