4,7-Bis(Dimethylamino)-3,10,12,12A-Tetrahydroxy-1,11-Dioxo-1,4,4A,5,5A,6,11,12A-Octahydro-2-Tetracenecarboxamide
[CAS# 43168-51-0]

Identification

• Name: 4,7-Bis(Dimethylamino)-3,10,12,12A-Tetrahydroxy-1,11-Dioxo-1,4,4A,5,5A,6,11,12A-Octahydro-2-Tetracenecarboxamide
• Synonyms: [4S-(4α,4aα,5aα,12aα)]-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide monohydrochloride; 2-naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-; 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, [4S-(4α,4aα,5aα,12aα)]-
• Molecular Formula: C₂₃H₂₇N₃O₇
• Molecular Weight: 457.48
• CAS Registry Number: 43168-51-0
• SMILES: CN(C)C3C(\O)=C(\C(N)=O)C(=O)C4(O)C(/O)=C2\C(Cc1c(ccc(O)c1C2=O)N(C)C)CC34
• InChI: 1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)
• InChIKey: DYKFCLLONBREIL-UHFFFAOYSA-N

Properties

• Density: 1.553g/cm³ (Cal.)
• Boiling point: 803.272°C at 760 mmHg (Cal.)
• Flash point: 439.603°C (Cal.)

References

• (1): Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, J. Med. Chem. 2002, 45(12), 2615-2623