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

C34H31N3O11 — CID 157493395

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

methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate (PubChem CID 157493395) has the molecular formula C34H31N3O11 and a molecular weight of 657.63 g/mol. Its IUPAC name is methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
• PubChem CID: 157493395
• Molecular Formula: C34H31N3O11
• Molecular Weight: 657.63 g/mol
• Exact Mass: 657.20
• IUPAC Name: methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
• SMILES: COC(=O)c1cc(CC(=O)c2ccno2)cc(-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/C34H31N3O11/c1-37(2)27-20-13-16-12-19-18(15-8-14(9-17(11-15)33(45)47-3)10-22(39)23-6-7-36-48-23)4-5-21(38)25(19)28(40)24(16)30(42)34(20,46)31(43)26(29(27)41)32(35)44/h4-9,11,16,20,27,38,40,43,46H,10,12-13H2,1-3H3,(H2,35,44)/t16-,20+,27-,34-/m0/s1
• InChIKey: FEZIIDFWDVZKAX-JBLYYZLISA-N
• XLogP: 1.83
• TPSA: 230.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?

The IUPAC name of methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate (CID 157493395) is methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate.

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

The canonical SMILES for methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate is COC(=O)c1cc(CC(=O)c2ccno2)cc(-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 methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate?

The InChIKey is FEZIIDFWDVZKAX-JBLYYZLISA-N. The full InChI is InChI=1S/C34H31N3O11/c1-37(2)27-20-13-16-12-19-18(15-8-14(9-17(11-15)33(45)47-3)10-22(39)23-6-7-36-48-23)4-5-21(38)25(19)28(40)24(16)30(42)34(20,46)31(43)26(29(27)41)32(35)44/h4-9,11,16,20,27,38,40,43,46H,10,12-13H2,1-3H3,(H2,35,44)/t16-,20+,27-,34-/m0/s1.

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

methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate has a molecular weight of 657.63 g/mol, XLogP of 1.83, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 157493395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).