(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C28H33F5N4O7 — CID 59653892

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 59653892) has the molecular formula C28H33F5N4O7 and a molecular weight of 632.58 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 59653892
• Molecular Formula: C28H33F5N4O7
• Molecular Weight: 632.58 g/mol
• Exact Mass: 632.23
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNCC(F)(F)C(F)(F)F)c(O)c2c1C[C@H]1C[C@]3(C)[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H33F5N4O7/c1-25-8-11-6-13-14(36(2)3)7-12(9-35-10-26(29,30)28(31,32)33)18(38)16(13)19(39)15(11)22(41)27(25,44)23(42)17(24(34)43)20(40)21(25)37(4)5/h7,11,21,35,38-39,42,44H,6,8-10H2,1-5H3,(H2,34,43)/t11-,21-,25+,27-/m0/s1
• InChIKey: HWXIGXGKHNBSQK-GZSQOXLNSA-N
• XLogP: 1.71
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 59653892) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide is CN(C)c1cc(CNCC(F)(F)C(F)(F)F)c(O)c2c1C[C@H]1C[C@]3(C)[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is HWXIGXGKHNBSQK-GZSQOXLNSA-N. The full InChI is InChI=1S/C28H33F5N4O7/c1-25-8-11-6-13-14(36(2)3)7-12(9-35-10-26(29,30)28(31,32)33)18(38)16(13)19(39)15(11)22(41)27(25,44)23(42)17(24(34)43)20(40)21(25)37(4)5/h7,11,21,35,38-39,42,44H,6,8-10H2,1-5H3,(H2,34,43)/t11-,21-,25+,27-/m0/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 632.58 g/mol, XLogP of 1.71, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 59653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).