(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H23NO9 — CID 58648130

About (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648130) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58648130
• Molecular Formula: C23H23NO9
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.14
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
• InChI: InChI=1S/C23H23NO9/c1-7(25)5-9-3-4-11(26)15-13(9)8(2)14-17(19(15)29)21(31)23(33)10(18(14)28)6-12(27)16(20(23)30)22(24)32/h3-4,8,10,14,18,26,28-30,33H,5-6H2,1-2H3,(H2,24,32)/t8-,10+,14+,18+,23+/m0/s1
• InChIKey: ZKQOQEMBDLQSMJ-FYGCRJDGSA-N
• XLogP: 0.09
• TPSA: 195.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648130) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)Cc1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O.

What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZKQOQEMBDLQSMJ-FYGCRJDGSA-N. The full InChI is InChI=1S/C23H23NO9/c1-7(25)5-9-3-4-11(26)15-13(9)8(2)14-17(19(15)29)21(31)23(33)10(18(14)28)6-12(27)16(20(23)30)22(24)32/h3-4,8,10,14,18,26,28-30,33H,5-6H2,1-2H3,(H2,24,32)/t8-,10+,14+,18+,23+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 457.44 g/mol, XLogP of 0.09, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).