(4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H26IN3O6 — CID 58676889

About (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58676889) has the molecular formula C23H26IN3O6 and a molecular weight of 567.38 g/mol. Its IUPAC name is (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58676889
• Molecular Formula: C23H26IN3O6
• Molecular Weight: 567.38 g/mol
• Exact Mass: 567.09
• IUPAC Name: (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(I)c(O)c2c1CC1CC3[C@H](N(C)C)C=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C23H26IN3O6/c1-26(2)14-8-13(24)18(28)17-10(14)5-9-6-12-15(27(3)4)7-11(22(25)32)20(30)23(12,33)21(31)16(9)19(17)29/h7-9,12,15,28-29,33H,5-6H2,1-4H3,(H2,25,32)/t9?,12?,15-,23-/m1/s1
• InChIKey: NKTNECFDVOOAEI-OZZJHDFDSA-N
• XLogP: 0.75
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.38
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58676889) is (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(I)c(O)c2c1CC1CC3[C@H](N(C)C)C=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NKTNECFDVOOAEI-OZZJHDFDSA-N. The full InChI is InChI=1S/C23H26IN3O6/c1-26(2)14-8-13(24)18(28)17-10(14)5-9-6-12-15(27(3)4)7-11(22(25)32)20(30)23(12,33)21(31)16(9)19(17)29/h7-9,12,15,28-29,33H,5-6H2,1-4H3,(H2,25,32)/t9?,12?,15-,23-/m1/s1.

What are the key properties of (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 567.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12aS)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-9-iodo-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58676889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).