methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate

C24H26N2O8 — CID 67629533

About methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate

methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate (PubChem CID 67629533) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate
• PubChem CID: 67629533
• Molecular Formula: C24H26N2O8
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.17
• IUPAC Name: methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate
• SMILES: COC(=O)c1cccc2c1C(O)=C1C(=O)[C@]3(OC)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C24H26N2O8/c1-26(2)17-13-9-11-8-10-6-5-7-12(23(32)33-3)14(10)18(27)15(11)20(29)24(13,34-4)21(30)16(19(17)28)22(25)31/h5-7,11,13,17,27,30H,8-9H2,1-4H3,(H2,25,31)/t11-,13-,17-,24-/m0/s1
• InChIKey: CAXGYNATOWBTHY-IUEXHHGTSA-N
• XLogP: 0.70
• TPSA: 156.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate?

The IUPAC name of methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate (CID 67629533) is methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate.

What is the SMILES notation for methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate?

The canonical SMILES for methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate is COC(=O)c1cccc2c1C(O)=C1C(=O)[C@]3(OC)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate?

The InChIKey is CAXGYNATOWBTHY-IUEXHHGTSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-26(2)17-13-9-11-8-10-6-5-7-12(23(32)33-3)14(10)18(27)15(11)20(29)24(13,34-4)21(30)16(19(17)28)22(25)31/h5-7,11,13,17,27,30H,8-9H2,1-4H3,(H2,25,31)/t11-,13-,17-,24-/m0/s1.

What are the key properties of methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate?

methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate has a molecular weight of 470.48 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-10,12-dihydroxy-10a-methoxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-1-carboxylate is sourced from PubChem (CID 67629533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).