propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

C31H32N2O9 — CID 137476474

About propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (PubChem CID 137476474) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• PubChem CID: 137476474
• Molecular Formula: C31H32N2O9
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.21
• IUPAC Name: propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• SMILES: CC(C)OC(=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/C31H32N2O9/c1-13(2)42-30(40)15-7-5-6-14(10-15)17-8-9-20(34)22-18(17)11-16-12-19-24(33(3)4)26(36)23(29(32)39)28(38)31(19,41)27(37)21(16)25(22)35/h5-10,13,16,19,24,34-35,38,41H,11-12H2,1-4H3,(H2,32,39)/t16-,19-,24+,31-/m0/s1
• InChIKey: JIEQGCLNHQIBID-RGLSGBIZSA-N
• XLogP: 2.20
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	2.20
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 propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (CID 137476474) is propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is CC(C)OC(=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 propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The InChIKey is JIEQGCLNHQIBID-RGLSGBIZSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-13(2)42-30(40)15-7-5-6-14(10-15)17-8-9-20(34)22-18(17)11-16-12-19-24(33(3)4)26(36)23(29(32)39)28(38)31(19,41)27(37)21(16)25(22)35/h5-10,13,16,19,24,34-35,38,41H,11-12H2,1-4H3,(H2,32,39)/t16-,19-,24+,31-/m0/s1.

What are the key properties of propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate has a molecular weight of 576.60 g/mol, XLogP of 2.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is sourced from PubChem (CID 137476474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).