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

C28H36N4O8 — CID 54741514

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741514) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-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)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54741514
• Molecular Formula: C28H36N4O8
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.25
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCO/N=C(\C)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C28H36N4O8/c1-7-40-30-12(2)8-14-11-17(31(3)4)15-9-13-10-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h11,13,16,21,33-34,37,39H,7-10H2,1-6H3,(H2,29,38)/b30-12+/t13-,16-,21-,28-/m0/s1
• InChIKey: UYTYRWHTAXPMJP-NZDMCTFQSA-N
• XLogP: 0.98
• TPSA: 186.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-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)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741514) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-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)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-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)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCO/N=C(\C)Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

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

The InChIKey is UYTYRWHTAXPMJP-NZDMCTFQSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-7-40-30-12(2)8-14-11-17(31(3)4)15-9-13-10-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(13)23(34)19(15)22(14)33/h11,13,16,21,33-34,37,39H,7-10H2,1-6H3,(H2,29,38)/b30-12+/t13-,16-,21-,28-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2E)-2-ethoxyiminopropyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).