(4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C20H20ClN3O8 — CID 10322268

About (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10322268) has the molecular formula C20H20ClN3O8 and a molecular weight of 465.85 g/mol. Its IUPAC name is (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10322268
• Molecular Formula: C20H20ClN3O8
• Molecular Weight: 465.85 g/mol
• Exact Mass: 465.09
• IUPAC Name: (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@@H]1c2c(N)c(Cl)c(N)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](O)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C20H20ClN3O8/c1-3-4-2-5-13(25)16(28)9(19(24)31)18(30)20(5,32)17(29)7(4)14(26)8-6(3)11(22)10(21)12(23)15(8)27/h3-5,7,9,13,25,27,32H,2,22-23H2,1H3,(H2,24,31)/t3-,4+,5-,7?,9?,13+,20-/m0/s1
• InChIKey: NLSHHKWJIJMTMY-DWSRDCLRSA-N
• XLogP: -1.32
• TPSA: 224.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.85
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10322268) is (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H]1c2c(N)c(Cl)c(N)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](O)[C@@H]3C[C@@H]21.

What is the InChIKey of (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NLSHHKWJIJMTMY-DWSRDCLRSA-N. The full InChI is InChI=1S/C20H20ClN3O8/c1-3-4-2-5-13(25)16(28)9(19(24)31)18(30)20(5,32)17(29)7(4)14(26)8-6(3)11(22)10(21)12(23)15(8)27/h3-5,7,9,13,25,27,32H,2,22-23H2,1H3,(H2,24,31)/t3-,4+,5-,7?,9?,13+,20-/m0/s1.

What are the key properties of (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 465.85 g/mol, XLogP of -1.32, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,6S,12aS)-7,9-diamino-8-chloro-4,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10322268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).