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

C25H30N4O8 — CID 135955746

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

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 135955746) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 135955746
• Molecular Formula: C25H30N4O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCO/N=C(\C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H30N4O8/c1-5-37-28-9(2)11-8-14(26)19(30)16-12(11)6-10-7-13-18(29(3)4)21(32)17(24(27)35)23(34)25(13,36)22(33)15(10)20(16)31/h8,10,13,18,30-31,34,36H,5-7,26H2,1-4H3,(H2,27,35)/b28-9+/t10-,13-,18-,25-/m0/s1
• InChIKey: KIJOKGUJEHUYOW-XQWJEBBDSA-N
• XLogP: 0.31
• TPSA: 209.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 135955746) is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCO/N=C(\C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is KIJOKGUJEHUYOW-XQWJEBBDSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-5-37-28-9(2)11-8-14(26)19(30)16-12(11)6-10-7-13-18(29(3)4)21(32)17(24(27)35)23(34)25(13,36)22(33)15(10)20(16)31/h8,10,13,18,30-31,34,36H,5-7,26H2,1-4H3,(H2,27,35)/b28-9+/t10-,13-,18-,25-/m0/s1.

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

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 0.31, 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)-9-amino-4-(dimethylamino)-7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 135955746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).