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

C31H33N3O9 — CID 54749635

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54749635) has the molecular formula C31H33N3O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-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-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54749635
• Molecular Formula: C31H33N3O9
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C31H33N3O9/c1-34(2)24-19-13-16-12-18-17(14-5-4-6-15(11-14)30(41)33-9-10-43-3)7-8-20(35)22(18)25(36)21(16)27(38)31(19,42)28(39)23(26(24)37)29(32)40/h4-8,11,16,19,24,35-36,39,42H,9-10,12-13H2,1-3H3,(H2,32,40)(H,33,41)/t16-,19-,24-,31-/m0/s1
• InChIKey: GFGMXFSRJRDQFV-ALLPGZCMSA-N
• XLogP: 1.01
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-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-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54749635) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-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-7-[3-(2-methoxyethylcarbamoyl)phenyl]-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-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

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

The InChIKey is GFGMXFSRJRDQFV-ALLPGZCMSA-N. The full InChI is InChI=1S/C31H33N3O9/c1-34(2)24-19-13-16-12-18-17(14-5-4-6-15(11-14)30(41)33-9-10-43-3)7-8-20(35)22(18)25(36)21(16)27(38)31(19,42)28(39)23(26(24)37)29(32)40/h4-8,11,16,19,24,35-36,39,42H,9-10,12-13H2,1-3H3,(H2,32,40)(H,33,41)/t16-,19-,24-,31-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 1.01, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54749635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).