(9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C44H50FN9O5 — CID 59787782

About (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 59787782) has the molecular formula C44H50FN9O5 and a molecular weight of 803.94 g/mol. Its IUPAC name is (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 59787782
• Molecular Formula: C44H50FN9O5
• Molecular Weight: 803.94 g/mol
• Exact Mass: 803.39
• IUPAC Name: (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCc1cccc(CNC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c1
• InChI: InChI=1S/C44H50FN9O5/c1-24-16-33-32-13-10-28-18-31(55)14-15-41(28,2)43(32,45)34(56)19-42(33,3)44(24,59)39(58)50-21-26-7-5-6-25(17-26)20-49-38(57)27-8-11-30(12-9-27)54(4)23-29-22-48-37-35(51-29)36(46)52-40(47)53-37/h5-9,11-12,14-15,17-18,22,24,32-34,56,59H,10,13,16,19-21,23H2,1-4H3,(H,49,57)(H,50,58)(H4,46,47,48,52,53)/t24-,32?,33+,34+,41+,42+,43+,44+/m1/s1
• InChIKey: PQHLNKSSNYLCOV-CPDHRMHRSA-N
• XLogP: 4.11
• TPSA: 222.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.94
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 59787782) is (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

What is the SMILES notation for (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCc1cccc(CNC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c1.

What is the InChIKey of (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is PQHLNKSSNYLCOV-CPDHRMHRSA-N. The full InChI is InChI=1S/C44H50FN9O5/c1-24-16-33-32-13-10-28-18-31(55)14-15-41(28,2)43(32,45)34(56)19-42(33,3)44(24,59)39(58)50-21-26-7-5-6-25(17-26)20-49-38(57)27-8-11-30(12-9-27)54(4)23-29-22-48-37-35(51-29)36(46)52-40(47)53-37/h5-9,11-12,14-15,17-18,22,24,32-34,56,59H,10,13,16,19-21,23H2,1-4H3,(H,49,57)(H,50,58)(H4,46,47,48,52,53)/t24-,32?,33+,34+,41+,42+,43+,44+/m1/s1.

What are the key properties of (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 803.94 g/mol, XLogP of 4.11, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,13S,14S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 59787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).