1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31N3O9 — CID 177229639

About 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229639) has the molecular formula C28H31N3O9 and a molecular weight of 553.57 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229639
• Molecular Formula: C28H31N3O9
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5=O)c4CC3CC2C(NC2CCOCC2)C1=O
• InChI: InChI=1S/C28H31N3O9/c29-27(38)21-24(35)22(30-13-5-8-40-9-6-13)15-11-12-10-14-16(31-7-1-2-18(31)33)3-4-17(32)20(14)23(34)19(12)25(36)28(15,39)26(21)37/h3-4,12-13,15,22,30,32,34,37,39H,1-2,5-11H2,(H2,29,38)
• InChIKey: WAYIGQMFYGVKQF-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	0.30
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 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229639) is 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5=O)c4CC3CC2C(NC2CCOCC2)C1=O.

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

The InChIKey is WAYIGQMFYGVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O9/c29-27(38)21-24(35)22(30-13-5-8-40-9-6-13)15-11-12-10-14-16(31-7-1-2-18(31)33)3-4-17(32)20(14)23(34)19(12)25(36)28(15,39)26(21)37/h3-4,12-13,15,22,30,32,34,37,39H,1-2,5-11H2,(H2,29,38).

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

1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 553.57 g/mol, XLogP of 0.30, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).