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

C23H24N2O10 — CID 59331795

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

methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate (PubChem CID 59331795) has the molecular formula C23H24N2O10 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate
• PubChem CID: 59331795
• Molecular Formula: C23H24N2O10
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.14
• IUPAC Name: methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate
• SMILES: COC(=O)[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C23H24N2O10/c1-25(2)15-14-17(28)11-10(22(33)35-3)7-5-4-6-8(26)9(7)16(27)12(11)19(30)23(14,34)20(31)13(18(15)29)21(24)32/h4-6,10-11,14-15,17,26-28,31,34H,1-3H3,(H2,24,32)/t10-,11-,14-,15+,17+,23+/m1/s1
• InChIKey: ZRXHULOKQJZZLW-YLUMZPHDSA-N
• XLogP: -1.35
• TPSA: 207.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate (CID 59331795) is methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate.

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

The canonical SMILES for methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate is COC(=O)[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

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

The InChIKey is ZRXHULOKQJZZLW-YLUMZPHDSA-N. The full InChI is InChI=1S/C23H24N2O10/c1-25(2)15-14-17(28)11-10(22(33)35-3)7-5-4-6-8(26)9(7)16(27)12(11)19(30)23(14,34)20(31)13(18(15)29)21(24)32/h4-6,10-11,14-15,17,26-28,31,34H,1-3H3,(H2,24,32)/t10-,11-,14-,15+,17+,23+/m1/s1.

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

methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate has a molecular weight of 488.45 g/mol, XLogP of -1.35, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-5-carboxylate is sourced from PubChem (CID 59331795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).