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

C25H25N3O8 — CID 177229758

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

(4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229758) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229758
• Molecular Formula: C25H25N3O8
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.16
• IUPAC Name: (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1coc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)n1
• InChI: InChI=1S/C25H25N3O8/c1-8(2)13-7-36-24(28-13)10-3-4-14(29)16-11(10)5-9-6-12-18(26)20(31)17(23(27)34)22(33)25(12,35)21(32)15(9)19(16)30/h3-4,7-9,12,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t9-,12-,18?,25-/m0/s1
• InChIKey: ZHQIBRXRCKRVJX-LEAGHJTPSA-N
• XLogP: 1.14
• TPSA: 210.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	1.14
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 (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229758) is (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1coc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)n1.

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

The InChIKey is ZHQIBRXRCKRVJX-LEAGHJTPSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-8(2)13-7-36-24(28-13)10-3-4-14(29)16-11(10)5-9-6-12-18(26)20(31)17(23(27)34)22(33)25(12,35)21(32)15(9)19(16)30/h3-4,7-9,12,18,29-30,33,35H,5-6,26H2,1-2H3,(H2,27,34)/t9-,12-,18?,25-/m0/s1.

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

(4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 1.14, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).