(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C22H21BrN2O8 — CID 90979072

About (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90979072) has the molecular formula C22H21BrN2O8 and a molecular weight of 521.32 g/mol. Its IUPAC name is (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90979072
• Molecular Formula: C22H21BrN2O8
• Molecular Weight: 521.32 g/mol
• Exact Mass: 520.05
• IUPAC Name: (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C=O)cc(Br)c4CC3CC12
• InChI: InChI=1S/C22H21BrN2O8/c1-25(2)15-10-4-7-3-9-11(23)5-8(6-26)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(24)32/h5-7,10,12,14-15,27,33H,3-4H2,1-2H3,(H2,24,32)/t7?,10?,12?,14?,15-,22-/m0/s1
• InChIKey: ONWMTVSFSJCIOZ-RJVGIARUSA-N
• XLogP: -0.56
• TPSA: 172.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.32
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90979072) is (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C=O)cc(Br)c4CC3CC12.

What is the InChIKey of (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ONWMTVSFSJCIOZ-RJVGIARUSA-N. The full InChI is InChI=1S/C22H21BrN2O8/c1-25(2)15-10-4-7-3-9-11(23)5-8(6-26)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(24)32/h5-7,10,12,14-15,27,33H,3-4H2,1-2H3,(H2,24,32)/t7?,10?,12?,14?,15-,22-/m0/s1.

What are the key properties of (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 521.32 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-7-bromo-4-(dimethylamino)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90979072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).