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

C26H24N2O8 — CID 134184678

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

(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184678) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(3-carbamoylphenyl)-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-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184678
• Molecular Formula: C26H24N2O8
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.15
• IUPAC Name: (4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C26H24N2O8/c27-24(34)11-3-1-2-10(6-11)14-4-5-16(29)19-15(14)8-12-7-13-9-17(30)20(25(28)35)23(33)26(13,36)22(32)18(12)21(19)31/h1-6,12-13,17,20,29-31,36H,7-9H2,(H2,27,34)(H2,28,35)/t12-,13+,17?,20?,26+/m1/s1
• InChIKey: MVDSCPOIVYNXHN-JOMXXLORSA-N
• XLogP: 0.35
• TPSA: 201.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(3-carbamoylphenyl)-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-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184678) is (4aS,5aR,12aR)-7-(3-carbamoylphenyl)-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-(3-carbamoylphenyl)-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-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2=C3O)c1.

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

The InChIKey is MVDSCPOIVYNXHN-JOMXXLORSA-N. The full InChI is InChI=1S/C26H24N2O8/c27-24(34)11-3-1-2-10(6-11)14-4-5-16(29)19-15(14)8-12-7-13-9-17(30)20(25(28)35)23(33)26(13,36)22(32)18(12)21(19)31/h1-6,12-13,17,20,29-31,36H,7-9H2,(H2,27,34)(H2,28,35)/t12-,13+,17?,20?,26+/m1/s1.

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

(4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 0.35, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(3-carbamoylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).