[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate

C22H24N2O11S — CID 170454549

About [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate (PubChem CID 170454549) has the molecular formula C22H24N2O11S and a molecular weight of 524.50 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate
• PubChem CID: 170454549
• Molecular Formula: C22H24N2O11S
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.11
• IUPAC Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate
• SMILES: C[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](OS(=O)(=O)O)[C@@H]21
• InChI: InChI=1S/C22H24N2O11S/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)18(35-36(32,33)34)14-15(24(2)3)17(27)13(21(23)30)20(29)22(14,31)19(12)28/h4-7,10,14-15,18,25-26,29,31H,1-3H3,(H2,23,30)(H,32,33,34)/t7-,10+,14+,15-,18-,22-/m0/s1
• InChIKey: FOVJUETYLMFVGB-LURCGAPJSA-N
• XLogP: -0.68
• TPSA: 224.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate?

The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate (CID 170454549) is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate.

What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate?

The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate is C[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](OS(=O)(=O)O)[C@@H]21.

What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate?

The InChIKey is FOVJUETYLMFVGB-LURCGAPJSA-N. The full InChI is InChI=1S/C22H24N2O11S/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)18(35-36(32,33)34)14-15(24(2)3)17(27)13(21(23)30)20(29)22(14,31)19(12)28/h4-7,10,14-15,18,25-26,29,31H,1-3H3,(H2,23,30)(H,32,33,34)/t7-,10+,14+,15-,18-,22-/m0/s1.

What are the key properties of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate?

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate has a molecular weight of 524.50 g/mol, XLogP of -0.68, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] hydrogen sulfate is sourced from PubChem (CID 170454549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).