(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C20H21N3O8 — CID 54715689

About (4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54715689) has the molecular formula C20H21N3O8 and a molecular weight of 431.40 g/mol. Its IUPAC name is (4aR,5R,5aR,6S,12aR)-7,9-diamino-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,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54715689
• Molecular Formula: C20H21N3O8
• Molecular Weight: 431.40 g/mol
• Exact Mass: 431.13
• IUPAC Name: (4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@@H]1c2c(N)cc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21
• InChI: InChI=1S/C20H21N3O8/c1-4-9-6(21)3-7(22)15(26)12(9)16(27)13-10(4)14(25)5-2-8(24)11(19(23)30)17(28)20(5,31)18(13)29/h3-5,10,14,25-28,31H,2,21-22H2,1H3,(H2,23,30)/t4-,5-,10-,14+,20-/m1/s1
• InChIKey: JXOHCASYNAERLG-UUSMHGQSSA-N
• XLogP: -0.88
• TPSA: 230.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.40
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,5aR,6S,12aR)-7,9-diamino-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,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54715689) is (4aR,5R,5aR,6S,12aR)-7,9-diamino-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,5R,5aR,6S,12aR)-7,9-diamino-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,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2c(N)cc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@H](O)[C@@H]21.

What is the InChIKey of (4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JXOHCASYNAERLG-UUSMHGQSSA-N. The full InChI is InChI=1S/C20H21N3O8/c1-4-9-6(21)3-7(22)15(26)12(9)16(27)13-10(4)14(25)5-2-8(24)11(19(23)30)17(28)20(5,31)18(13)29/h3-5,10,14,25-28,31H,2,21-22H2,1H3,(H2,23,30)/t4-,5-,10-,14+,20-/m1/s1.

What are the key properties of (4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5R,5aR,6S,12aR)-7,9-diamino-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 431.40 g/mol, XLogP of -0.88, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,5aR,6S,12aR)-7,9-diamino-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 54715689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).