(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H25NO9 — CID 134184689

About (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184689) has the molecular formula C27H25NO9 and a molecular weight of 507.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184689
• Molecular Formula: C27H25NO9
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.15
• IUPAC Name: (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1ccc(C=O)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H25NO9/c1-37-19-5-2-11(10-29)6-15(19)14-3-4-17(30)21-16(14)8-12-7-13-9-18(31)22(26(28)35)25(34)27(13,36)24(33)20(12)23(21)32/h2-6,10,12-13,18,22,30-32,36H,7-9H2,1H3,(H2,28,35)/t12-,13+,18?,22?,27+/m1/s1
• InChIKey: UQTYOFQTBBSLIX-GKVOQWMXSA-N
• XLogP: 1.08
• TPSA: 184.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184689) is (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(C=O)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is UQTYOFQTBBSLIX-GKVOQWMXSA-N. The full InChI is InChI=1S/C27H25NO9/c1-37-19-5-2-11(10-29)6-15(19)14-3-4-17(30)21-16(14)8-12-7-13-9-18(31)22(26(28)35)25(34)27(13,36)24(33)20(12)23(21)32/h2-6,10,12-13,18,22,30-32,36H,7-9H2,1H3,(H2,28,35)/t12-,13+,18?,22?,27+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(5-formyl-2-methoxyphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).