(4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H19N3O8 — CID 177229069

About (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229069) has the molecular formula C22H19N3O8 and a molecular weight of 453.41 g/mol. Its IUPAC name is (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229069
• Molecular Formula: C22H19N3O8
• Molecular Weight: 453.41 g/mol
• Exact Mass: 453.12
• IUPAC Name: (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnoc5)c4C[C@H]3CC2[C@@H](N)C1=O
• InChI: InChI=1S/C22H19N3O8/c23-16-11-4-7-3-10-9(8-5-25-33-6-8)1-2-12(26)14(10)17(27)13(7)19(29)22(11,32)20(30)15(18(16)28)21(24)31/h1-2,5-7,11,16,26-27,30,32H,3-4,23H2,(H2,24,31)/t7-,11?,16+,22-/m0/s1
• InChIKey: KVDKJRUKRPWMPR-ANLIISKHSA-N
• XLogP: 0.02
• TPSA: 210.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229069) is (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cnoc5)c4C[C@H]3CC2[C@@H](N)C1=O.

What is the InChIKey of (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is KVDKJRUKRPWMPR-ANLIISKHSA-N. The full InChI is InChI=1S/C22H19N3O8/c23-16-11-4-7-3-10-9(8-5-25-33-6-8)1-2-12(26)14(10)17(27)13(7)19(29)22(11,32)20(30)15(18(16)28)21(24)31/h1-2,5-7,11,16,26-27,30,32H,3-4,23H2,(H2,24,31)/t7-,11?,16+,22-/m0/s1.

What are the key properties of (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 0.02, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-(1,2-oxazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).