[(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium

C24H26N5O9+ — CID 140958592

About [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium

[(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium (PubChem CID 140958592) has the molecular formula C24H26N5O9+ and a molecular weight of 528.50 g/mol. Its IUPAC name is [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium
• PubChem CID: 140958592
• Molecular Formula: C24H26N5O9+
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.17
• IUPAC Name: [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium
• SMILES: CC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(N=[N+]=N)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]12
• InChI: InChI=1S/C24H25N5O9/c1-7-9-5-6-10(27-28-26)17(31)12(9)18(32)13-11(7)20(38-8(2)30)15-16(29(3)4)19(33)14(23(25)36)22(35)24(15,37)21(13)34/h5-7,11,15-16,20,26,37H,1-4H3,(H4,25,32,33,34,35,36)/p+1/t7-,11+,15-,16+,20-,24-/m0/s1
• InChIKey: IYAWQPAEWOLGIE-PBUPUTCXSA-O
• XLogP: 0.25
• TPSA: 238.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium?

The IUPAC name of [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium (CID 140958592) is [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium.

What is the SMILES notation for [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium?

The canonical SMILES for [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium is CC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(N=[N+]=N)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]12.

What is the InChIKey of [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium?

The InChIKey is IYAWQPAEWOLGIE-PBUPUTCXSA-O. The full InChI is InChI=1S/C24H25N5O9/c1-7-9-5-6-10(27-28-26)17(31)12(9)18(32)13-11(7)20(38-8(2)30)15-16(29(3)4)19(33)14(23(25)36)22(35)24(15,37)21(13)34/h5-7,11,15-16,20,26,37H,1-4H3,(H4,25,32,33,34,35,36)/p+1/t7-,11+,15-,16+,20-,24-/m0/s1.

What are the key properties of [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium?

[(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium has a molecular weight of 528.50 g/mol, XLogP of 0.25, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,5aR,6S,6aS,7R,10aR)-6-acetyloxy-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]imino-iminoazanium is sourced from PubChem (CID 140958592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).