(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C33H37N3O8 — CID 58461141

About (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461141) has the molecular formula C33H37N3O8 and a molecular weight of 603.67 g/mol. Its IUPAC name is (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461141
• Molecular Formula: C33H37N3O8
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.26
• IUPAC Name: (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCCC(=O)c1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C33H37N3O8/c1-35(2)13-5-6-22(37)17-9-7-16(8-10-17)19-11-12-23(38)25-20(19)14-18-15-21-27(36(3)4)29(40)26(32(34)43)31(42)33(21,44)30(41)24(18)28(25)39/h7-12,18,21,27,38-39,42,44H,5-6,13-15H2,1-4H3,(H2,34,43)/t18-,21-,27?,33-/m1/s1
• InChIKey: FROKOMCMDFYLJX-XZCQEDAQSA-N
• XLogP: 2.16
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461141) is (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCCC(=O)c1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is FROKOMCMDFYLJX-XZCQEDAQSA-N. The full InChI is InChI=1S/C33H37N3O8/c1-35(2)13-5-6-22(37)17-9-7-16(8-10-17)19-11-12-23(38)25-20(19)14-18-15-21-27(36(3)4)29(40)26(32(34)43)31(42)33(21,44)30(41)24(18)28(25)39/h7-12,18,21,27,38-39,42,44H,5-6,13-15H2,1-4H3,(H2,34,43)/t18-,21-,27?,33-/m1/s1.

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

(4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 2.16, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aS)-4-(dimethylamino)-7-[4-[4-(dimethylamino)butanoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).