[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate

C27H24N2O9 — CID 91046725

About [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate

[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate (PubChem CID 91046725) has the molecular formula C27H24N2O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate.

Molecular Properties

• Compound Name: [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
• PubChem CID: 91046725
• Molecular Formula: C27H24N2O9
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
• SMILES: NC(=O)C1C(=O)C[C@@H]2[C@@H](OC(=O)Cc3ccc(N)cc3)[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C27H24N2O9/c28-13-6-4-11(5-7-13)8-18(32)38-23-14-9-12-2-1-3-16(30)19(12)22(33)20(14)24(34)27(37)15(23)10-17(31)21(25(27)35)26(29)36/h1-7,14-15,20-21,23,30,37H,8-10,28H2,(H2,29,36)/t14-,15-,20?,21?,23+,27+/m1/s1
• InChIKey: VKJFEIUIESVGDJ-AXNIWHEVSA-N
• XLogP: -0.33
• TPSA: 204.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate?

The IUPAC name of [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate (CID 91046725) is [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate.

What is the SMILES notation for [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate?

The canonical SMILES for [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate is NC(=O)C1C(=O)C[C@@H]2[C@@H](OC(=O)Cc3ccc(N)cc3)[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate?

The InChIKey is VKJFEIUIESVGDJ-AXNIWHEVSA-N. The full InChI is InChI=1S/C27H24N2O9/c28-13-6-4-11(5-7-13)8-18(32)38-23-14-9-12-2-1-3-16(30)19(12)22(33)20(14)24(34)27(37)15(23)10-17(31)21(25(27)35)26(29)36/h1-7,14-15,20-21,23,30,37H,8-10,28H2,(H2,29,36)/t14-,15-,20?,21?,23+,27+/m1/s1.

What are the key properties of [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate?

[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate has a molecular weight of 520.49 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate is sourced from PubChem (CID 91046725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).