9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H25NO8 — CID 54722823

About 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722823) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722823
• Molecular Formula: C25H25NO8
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.16
• IUPAC Name: 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2ccc(C3C=CCC3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21
• InChI: InChI=1S/C25H25NO8/c1-9-11-6-7-12(10-4-2-3-5-10)19(28)16(11)21(30)18-15(9)20(29)13-8-14(27)17(24(26)33)22(31)25(13,34)23(18)32/h2,4,6-7,9-10,13,15,20,28-31,34H,3,5,8H2,1H3,(H2,26,33)
• InChIKey: LYALOHIQGWMJCC-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722823) is 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(C3C=CCC3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21.

What is the InChIKey of 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LYALOHIQGWMJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO8/c1-9-11-6-7-12(10-4-2-3-5-10)19(28)16(11)21(30)18-15(9)20(29)13-8-14(27)17(24(26)33)22(31)25(13,34)23(18)32/h2,4,6-7,9-10,13,15,20,28-31,34H,3,5,8H2,1H3,(H2,26,33).

What are the key properties of 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 1.39, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).