(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H25NO8 — CID 58648444

About (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648444) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58648444
• Molecular Formula: C28H25NO8
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.16
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=Cc1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)cc1
• InChI: InChI=1S/C28H25NO8/c1-3-12-4-6-13(7-5-12)15-9-8-14-11(2)18-21(24(33)19(14)22(15)31)26(35)28(37)16(23(18)32)10-17(30)20(25(28)34)27(29)36/h3-9,11,16,18,23,31-34,37H,1,10H2,2H3,(H2,29,36)/t11-,16+,18+,23+,28+/m0/s1
• InChIKey: OWZBVRVLXQJZGR-CJBZNNDUSA-N
• XLogP: 2.27
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648444) is (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-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 (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=Cc1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)cc1.

What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OWZBVRVLXQJZGR-CJBZNNDUSA-N. The full InChI is InChI=1S/C28H25NO8/c1-3-12-4-6-13(7-5-12)15-9-8-14-11(2)18-21(24(33)19(14)22(15)31)26(35)28(37)16(23(18)32)10-17(30)20(25(28)34)27(29)36/h3-9,11,16,18,23,31-34,37H,1,10H2,2H3,(H2,29,36)/t11-,16+,18+,23+,28+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-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 503.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-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 58648444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).