(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H32FN3O7 — CID 123883880

About (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123883880) has the molecular formula C26H32FN3O7 and a molecular weight of 517.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123883880
• Molecular Formula: C26H32FN3O7
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-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)cc(CNC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H32FN3O7/c1-25(2,3)29-9-11-8-14(31)16-12(18(11)27)6-10-7-13-19(30(4)5)21(33)17(24(28)36)23(35)26(13,37)22(34)15(10)20(16)32/h8,10,13,15,17,19,29,31,37H,6-7,9H2,1-5H3,(H2,28,36)/t10-,13-,15?,17?,19-,26-/m0/s1
• InChIKey: QNDGABZFWJXJPK-GLTBIBQVSA-N
• XLogP: -0.11
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123883880) is (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-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)cc(CNC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QNDGABZFWJXJPK-GLTBIBQVSA-N. The full InChI is InChI=1S/C26H32FN3O7/c1-25(2,3)29-9-11-8-14(31)16-12(18(11)27)6-10-7-13-19(30(4)5)21(33)17(24(28)36)23(35)26(13,37)22(34)15(10)20(16)32/h8,10,13,15,17,19,29,31,37H,6-7,9H2,1-5H3,(H2,28,36)/t10-,13-,15?,17?,19-,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123883880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).