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

C28H27N3O8 — CID 123310254

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

(4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123310254) has the molecular formula C28H27N3O8 and a molecular weight of 533.54 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123310254
• Molecular Formula: C28H27N3O8
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.18
• IUPAC Name: (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-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)ccc(C(=O)Cc5ccccn5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C28H27N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h3-8,12,16,19,21-22,32,39H,9-11H2,1-2H3,(H2,29,38)/t12-,16-,19?,21?,22-,28+/m1/s1
• InChIKey: BOTSMJQZIJGILH-LTXJHCEZSA-N
• XLogP: -0.31
• TPSA: 185.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
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,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123310254) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-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)ccc(C(=O)Cc5ccccn5)c4C[C@@H]3C[C@H]12.

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

The InChIKey is BOTSMJQZIJGILH-LTXJHCEZSA-N. The full InChI is InChI=1S/C28H27N3O8/c1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h3-8,12,16,19,21-22,32,39H,9-11H2,1-2H3,(H2,29,38)/t12-,16-,19?,21?,22-,28+/m1/s1.

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

(4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 533.54 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123310254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).