methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate

C23H24N2O10 — CID 91367004

About methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate

methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate (PubChem CID 91367004) has the molecular formula C23H24N2O10 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
• PubChem CID: 91367004
• Molecular Formula: C23H24N2O10
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.14
• IUPAC Name: methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2
• InChI: InChI=1S/C23H24N2O10/c1-25(2)14-13-16(27)9-6-7-4-5-8(22(33)35-3)15(26)10(7)17(28)11(9)19(30)23(13,34)20(31)12(18(14)29)21(24)32/h4-5,9,11-14,16,26-27,34H,6H2,1-3H3,(H2,24,32)/t9?,11?,12?,13?,14-,16?,23-/m0/s1
• InChIKey: SJJIWCIBAQIZRF-LEZGSSBMSA-N
• XLogP: -2.38
• TPSA: 201.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The IUPAC name of methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate (CID 91367004) is methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate.

What is the SMILES notation for methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The canonical SMILES for methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate is COC(=O)c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2.

What is the InChIKey of methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The InChIKey is SJJIWCIBAQIZRF-LEZGSSBMSA-N. The full InChI is InChI=1S/C23H24N2O10/c1-25(2)14-13-16(27)9-6-7-4-5-8(22(33)35-3)15(26)10(7)17(28)11(9)19(30)23(13,34)20(31)12(18(14)29)21(24)32/h4-5,9,11-14,16,26-27,34H,6H2,1-3H3,(H2,24,32)/t9?,11?,12?,13?,14-,16?,23-/m0/s1.

What are the key properties of methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate has a molecular weight of 488.45 g/mol, XLogP of -2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate is sourced from PubChem (CID 91367004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).