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

C20H19N3O10 — CID 54725380

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

(4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54725380) has the molecular formula C20H19N3O10 and a molecular weight of 461.38 g/mol. Its IUPAC name is (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54725380
• Molecular Formula: C20H19N3O10
• Molecular Weight: 461.38 g/mol
• Exact Mass: 461.11
• IUPAC Name: (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2c(N)cc([N+](=O)[O-])c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C(O)[C@@H]21
• InChI: InChI=1S/C20H19N3O10/c1-4-9-6(21)3-7(23(32)33)15(26)12(9)16(27)13-10(4)14(25)5-2-8(24)11(19(22)30)17(28)20(5,31)18(13)29/h3-5,10,14,25-28,31H,2,21H2,1H3,(H2,22,30)/t4?,5-,10-,14?,20-/m1/s1
• InChIKey: SQXONNPGOFYXFF-BYLRSMHZSA-N
• XLogP: -0.55
• TPSA: 247.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.38
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54725380) is (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2c(N)cc([N+](=O)[O-])c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C(O)[C@@H]21.

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

The InChIKey is SQXONNPGOFYXFF-BYLRSMHZSA-N. The full InChI is InChI=1S/C20H19N3O10/c1-4-9-6(21)3-7(23(32)33)15(26)12(9)16(27)13-10(4)14(25)5-2-8(24)11(19(22)30)17(28)20(5,31)18(13)29/h3-5,10,14,25-28,31H,2,21H2,1H3,(H2,22,30)/t4?,5-,10-,14?,20-/m1/s1.

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

(4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 461.38 g/mol, XLogP of -0.55, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54725380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).