(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H23IN4O10 — CID 157268724

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157268724) has the molecular formula C23H23IN4O10 and a molecular weight of 642.36 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157268724
• Molecular Formula: C23H23IN4O10
• Molecular Weight: 642.36 g/mol
• Exact Mass: 642.05
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CI)cc([N+](=O)[O-])c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C23H23IN4O10/c1-27(2)16-9-4-7-3-8-11(28(37)38)5-10(26-12(29)6-24)17(30)14(8)18(31)13(7)20(33)23(9,36)21(34)15(19(16)32)22(25)35/h5,7,9,16,30-31,34,36H,3-4,6H2,1-2H3,(H2,25,35)(H,26,29)/t7-,9-,16-,23-/m0/s1
• InChIKey: PSEVSOWPJDBKPP-HDFKUBMASA-N
• XLogP: 0.25
• TPSA: 233.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.36
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157268724) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CI)cc([N+](=O)[O-])c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PSEVSOWPJDBKPP-HDFKUBMASA-N. The full InChI is InChI=1S/C23H23IN4O10/c1-27(2)16-9-4-7-3-8-11(28(37)38)5-10(26-12(29)6-24)17(30)14(8)18(31)13(7)20(33)23(9,36)21(34)15(19(16)32)22(25)35/h5,7,9,16,30-31,34,36H,3-4,6H2,1-2H3,(H2,25,35)(H,26,29)/t7-,9-,16-,23-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 642.36 g/mol, XLogP of 0.25, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-iodoacetyl)amino]-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157268724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).