(4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H26N4O8 — CID 90954453

About (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90954453) has the molecular formula C25H26N4O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90954453
• Molecular Formula: C25H26N4O8
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18
• IUPAC Name: (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCc1cnc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)[nH]1
• InChI: InChI=1S/C25H26N4O8/c1-3-9-7-27-24(28-9)29-12-5-4-10-8(2)14-17(20(33)15(10)19(12)32)22(35)25(37)11(18(14)31)6-13(30)16(21(25)34)23(26)36/h4-5,7-8,11,14,16-18,31-32,37H,3,6H2,1-2H3,(H2,26,36)(H2,27,28,29)/t8-,11+,14+,16?,17?,18+,25+/m0/s1
• InChIKey: FSFNSMKJOSUXRT-RTUOUUCQSA-N
• XLogP: -0.11
• TPSA: 212.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90954453) is (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-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 (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1cnc(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)[nH]1.

What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FSFNSMKJOSUXRT-RTUOUUCQSA-N. The full InChI is InChI=1S/C25H26N4O8/c1-3-9-7-27-24(28-9)29-12-5-4-10-8(2)14-17(20(33)15(10)19(12)32)22(35)25(37)11(18(14)31)6-13(30)16(21(25)34)23(26)36/h4-5,7-8,11,14,16-18,31-32,37H,3,6H2,1-2H3,(H2,26,36)(H2,27,28,29)/t8-,11+,14+,16?,17?,18+,25+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-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 510.50 g/mol, XLogP of -0.11, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aS)-9-[(5-ethyl-1H-imidazol-2-yl)amino]-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 90954453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).