(6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide

C20H20N2O8S — CID 54712157

About (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide

(6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide (PubChem CID 54712157) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide.

Molecular Properties

• Compound Name: (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
• PubChem CID: 54712157
• Molecular Formula: C20H20N2O8S
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.09
• IUPAC Name: (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4SC3C(O)C12
• InChI: InChI=1S/C20H20N2O8S/c1-22(2)12-11-15(26)16-9(13(24)8-6(23)4-3-5-7(8)31-16)17(27)20(11,30)18(28)10(14(12)25)19(21)29/h3-5,11-12,15-16,23-24,26,28,30H,1-2H3,(H2,21,29)/t11?,12-,15?,16?,20-/m0/s1
• InChIKey: QYINTAOTJDRURP-WUKQMLCFSA-N
• XLogP: -0.76
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	-0.76
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 (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?

The IUPAC name of (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide (CID 54712157) is (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide.

What is the SMILES notation for (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?

The canonical SMILES for (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4SC3C(O)C12.

What is the InChIKey of (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?

The InChIKey is QYINTAOTJDRURP-WUKQMLCFSA-N. The full InChI is InChI=1S/C20H20N2O8S/c1-22(2)12-11-15(26)16-9(13(24)8-6(23)4-3-5-7(8)31-16)17(27)20(11,30)18(28)10(14(12)25)19(21)29/h3-5,11-12,15-16,23-24,26,28,30H,1-2H3,(H2,21,29)/t11?,12-,15?,16?,20-/m0/s1.

What are the key properties of (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide?

(6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide has a molecular weight of 448.45 g/mol, XLogP of -0.76, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide is sourced from PubChem (CID 54712157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).