ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate

C24H28N2O9 — CID 166899155

About ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate

ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate (PubChem CID 166899155) has the molecular formula C24H28N2O9 and a molecular weight of 488.49 g/mol. Its IUPAC name is ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
• PubChem CID: 166899155
• Molecular Formula: C24H28N2O9
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.18
• IUPAC Name: ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
• SMILES: CCOC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C24H28N2O9/c1-4-35-23(33)12-8-13(26(2)3)11-6-9-5-10-7-14(27)17(22(25)32)21(31)24(10,34)20(30)15(9)19(29)16(11)18(12)28/h8-10,14,17,27-29,34H,4-7H2,1-3H3,(H2,25,32)/t9-,10+,14?,17?,24+/m1/s1
• InChIKey: VAIJRCVWHRQLJO-HHYFIXPISA-N
• XLogP: -0.17
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate?

The IUPAC name of ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate (CID 166899155) is ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate.

What is the SMILES notation for ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate?

The canonical SMILES for ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate is CCOC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate?

The InChIKey is VAIJRCVWHRQLJO-HHYFIXPISA-N. The full InChI is InChI=1S/C24H28N2O9/c1-4-35-23(33)12-8-13(26(2)3)11-6-9-5-10-7-14(27)17(22(25)32)21(31)24(10,34)20(30)15(9)19(29)16(11)18(12)28/h8-10,14,17,27-29,34H,4-7H2,1-3H3,(H2,25,32)/t9-,10+,14?,17?,24+/m1/s1.

What are the key properties of ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate?

ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate has a molecular weight of 488.49 g/mol, XLogP of -0.17, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate is sourced from PubChem (CID 166899155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).