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

C20H18ClN3O10 — CID 11755539

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

(4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 11755539) has the molecular formula C20H18ClN3O10 and a molecular weight of 495.83 g/mol. Its IUPAC name is (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 11755539
• Molecular Formula: C20H18ClN3O10
• Molecular Weight: 495.83 g/mol
• Exact Mass: 495.07
• IUPAC Name: (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2c(c(O)c(N)c(Cl)c2[N+](=O)[O-])C(=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/C20H18ClN3O10/c1-3-4-2-5-13(25)16(28)9(19(23)31)18(30)20(5,32)17(29)7(4)14(26)8-6(3)12(24(33)34)10(21)11(22)15(8)27/h3-5,7,9,13,25,27,32H,2,22H2,1H3,(H2,23,31)/t3-,4-,5+,7?,9?,13-,20+/m1/s1
• InChIKey: SDZKXJMMAVXRCM-YEBJSVJGSA-N
• XLogP: -1.00
• TPSA: 241.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.83
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 11755539) is (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(c(O)c(N)c(Cl)c2[N+](=O)[O-])C(=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,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is SDZKXJMMAVXRCM-YEBJSVJGSA-N. The full InChI is InChI=1S/C20H18ClN3O10/c1-3-4-2-5-13(25)16(28)9(19(23)31)18(30)20(5,32)17(29)7(4)14(26)8-6(3)12(24(33)34)10(21)11(22)15(8)27/h3-5,7,9,13,25,27,32H,2,22H2,1H3,(H2,23,31)/t3-,4-,5+,7?,9?,13-,20+/m1/s1.

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

(4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 495.83 g/mol, XLogP of -1.00, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 11755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).