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

C28H27N3O8 — CID 91049404

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

(4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91049404) has the molecular formula C28H27N3O8 and a molecular weight of 533.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-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)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91049404
• Molecular Formula: C28H27N3O8
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.18
• IUPAC Name: (4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-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)ccc(-c5cccc(C(N)=O)c5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H27N3O8/c1-31(2)21-16-10-13-9-15-14(11-4-3-5-12(8-11)26(29)37)6-7-17(32)19(15)22(33)18(13)24(35)28(16,39)25(36)20(23(21)34)27(30)38/h3-8,13,16,18,20-21,32,39H,9-10H2,1-2H3,(H2,29,37)(H2,30,38)/t13-,16-,18?,20?,21-,28-/m0/s1
• InChIKey: ANKJIFHVXDGVBY-ZHVOLPAKSA-N
• XLogP: -0.37
• TPSA: 198.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-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)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91049404) is (4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-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 (4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-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)-7-(3-carbamoylphenyl)-4-(dimethylamino)-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)ccc(-c5cccc(C(N)=O)c5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is ANKJIFHVXDGVBY-ZHVOLPAKSA-N. The full InChI is InChI=1S/C28H27N3O8/c1-31(2)21-16-10-13-9-15-14(11-4-3-5-12(8-11)26(29)37)6-7-17(32)19(15)22(33)18(13)24(35)28(16,39)25(36)20(23(21)34)27(30)38/h3-8,13,16,18,20-21,32,39H,9-10H2,1-2H3,(H2,29,37)(H2,30,38)/t13-,16-,18?,20?,21-,28-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 533.54 g/mol, XLogP of -0.37, 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)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).