methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate

C21H19NO10 — CID 140505781

About methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate

methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate (PubChem CID 140505781) has the molecular formula C21H19NO10 and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
• PubChem CID: 140505781
• Molecular Formula: C21H19NO10
• Molecular Weight: 445.38 g/mol
• Exact Mass: 445.10
• IUPAC Name: methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3[C@@H](O)C1C2
• InChI: InChI=1S/C21H19NO10/c1-32-20(30)7-3-2-6-4-8-12(16(26)11(6)15(7)25)17(27)21(31)9(14(8)24)5-10(23)13(18(21)28)19(22)29/h2-3,8-9,14,24-26,28,31H,4-5H2,1H3,(H2,22,29)/t8?,9?,14-,21-/m0/s1
• InChIKey: RVSVYTRYJWVWPQ-YCTKZLFKSA-N
• XLogP: -0.82
• TPSA: 204.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.38
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate?

The IUPAC name of methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate (CID 140505781) is methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate.

What is the SMILES notation for methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate?

The canonical SMILES for methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate is COC(=O)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)CC3[C@@H](O)C1C2.

What is the InChIKey of methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate?

The InChIKey is RVSVYTRYJWVWPQ-YCTKZLFKSA-N. The full InChI is InChI=1S/C21H19NO10/c1-32-20(30)7-3-2-6-4-8-12(16(26)11(6)15(7)25)17(27)21(31)9(14(8)24)5-10(23)13(18(21)28)19(22)29/h2-3,8-9,14,24-26,28,31H,4-5H2,1H3,(H2,22,29)/t8?,9?,14-,21-/m0/s1.

What are the key properties of methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate?

methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate has a molecular weight of 445.38 g/mol, XLogP of -0.82, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate is sourced from PubChem (CID 140505781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).