(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

C26H25N3O9 — CID 177229096

About (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 177229096) has the molecular formula C26H25N3O9 and a molecular weight of 523.50 g/mol. Its IUPAC name is (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 177229096
• Molecular Formula: C26H25N3O9
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CO/N=C1\C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(C(C)C)no5)c4CC3CC12
• InChI: InChI=1S/C26H25N3O9/c1-9(2)14-8-16(38-28-14)11-4-5-15(30)18-12(11)6-10-7-13-20(29-37-3)22(32)19(25(27)35)24(34)26(13,36)23(33)17(10)21(18)31/h4-5,8-10,13,30-32,36H,6-7H2,1-3H3,(H2,27,35)/b29-20-/t10?,13?,26-/m0/s1
• InChIKey: DIQGSHNWYWOUKX-VZXNUBLJSA-N
• XLogP: 1.81
• TPSA: 205.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 177229096) is (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is CO/N=C1\C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cc(C(C)C)no5)c4CC3CC12.

What is the InChIKey of (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is DIQGSHNWYWOUKX-VZXNUBLJSA-N. The full InChI is InChI=1S/C26H25N3O9/c1-9(2)14-8-16(38-28-14)11-4-5-15(30)18-12(11)6-10-7-13-20(29-37-3)22(32)19(25(27)35)24(34)26(13,36)23(33)17(10)21(18)31/h4-5,8-10,13,30-32,36H,6-7H2,1-3H3,(H2,27,35)/b29-20-/t10?,13?,26-/m0/s1.

What are the key properties of (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 523.50 g/mol, XLogP of 1.81, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 177229096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).