(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C22H24N2O7 — CID 58857076

About (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58857076) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 58857076
• Molecular Formula: C22H24N2O7
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.16
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C(C)(O)C3CC12
• InChI: InChI=1S/C22H24N2O7/c1-21(30)10-7-5-4-6-9(10)16(25)13-11(21)8-12-15(24(2)3)17(26)14(20(23)29)19(28)22(12,31)18(13)27/h4-7,11-12,15,25,28,30-31H,8H2,1-3H3,(H2,23,29)/t11?,12?,15-,21?,22-/m0/s1
• InChIKey: WXRPXCWWFIRQMZ-ZJLLXTGQSA-N
• XLogP: -0.08
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 58857076) is (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C(C)(O)C3CC12.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is WXRPXCWWFIRQMZ-ZJLLXTGQSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-21(30)10-7-5-4-6-9(10)16(25)13-11(21)8-12-15(24(2)3)17(26)14(20(23)29)19(28)22(12,31)18(13)27/h4-7,11-12,15,25,28,30-31H,8H2,1-3H3,(H2,23,29)/t11?,12?,15-,21?,22-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of -0.08, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58857076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).