(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide

C26H31N3O8 — CID 54740270

About (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide

(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide (PubChem CID 54740270) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
• PubChem CID: 54740270
• Molecular Formula: C26H31N3O8
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
• SMILES: CN(C)c1cc(C(=O)NC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C26H31N3O8/c1-25(2,3)28-24(36)13-9-14(29(4)5)12-7-10-6-11-8-15(30)18(23(27)35)22(34)26(11,37)21(33)16(10)20(32)17(12)19(13)31/h9-11,31-32,34,37H,6-8H2,1-5H3,(H2,27,35)(H,28,36)/t10-,11+,26+/m1/s1
• InChIKey: RYXLGFXYMFKOLP-FEEKEVSISA-N
• XLogP: 1.02
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide (CID 54740270) is (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide is CN(C)c1cc(C(=O)NC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?

The InChIKey is RYXLGFXYMFKOLP-FEEKEVSISA-N. The full InChI is InChI=1S/C26H31N3O8/c1-25(2,3)28-24(36)13-9-14(29(4)5)12-7-10-6-11-8-15(30)18(23(27)35)22(34)26(11,37)21(33)16(10)20(32)17(12)19(13)31/h9-11,31-32,34,37H,6-8H2,1-5H3,(H2,27,35)(H,28,36)/t10-,11+,26+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide?

(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide has a molecular weight of 513.55 g/mol, XLogP of 1.02, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide is sourced from PubChem (CID 54740270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).