(4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H31FN2O7 — CID 130468059

About (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 130468059) has the molecular formula C26H31FN2O7 and a molecular weight of 502.54 g/mol. Its IUPAC name is (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 130468059
• Molecular Formula: C26H31FN2O7
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.21
• IUPAC Name: (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)NCCCc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
• InChI: InChI=1S/C26H31FN2O7/c1-25(2,3)29-6-4-5-11-9-15(27)14-8-12-7-13-10-16(30)19(24(28)35)23(34)26(13,36)22(33)17(12)21(32)18(14)20(11)31/h9,12-13,29,31-32,34,36H,4-8,10H2,1-3H3,(H2,28,35)/t12?,13-,26-/m0/s1
• InChIKey: GFCUVEIRKLBHOF-XDHAOJBOSA-N
• XLogP: 1.88
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 130468059) is (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)NCCCc1cc(F)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.

What is the InChIKey of (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GFCUVEIRKLBHOF-XDHAOJBOSA-N. The full InChI is InChI=1S/C26H31FN2O7/c1-25(2,3)29-6-4-5-11-9-15(27)14-8-12-7-13-10-16(30)19(24(28)35)23(34)26(13,36)22(33)17(12)21(32)18(14)20(11)31/h9,12-13,29,31-32,34,36H,4-8,10H2,1-3H3,(H2,28,35)/t12?,13-,26-/m0/s1.

What are the key properties of (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 1.88, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 130468059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).