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

C46H62FN9O7 — CID 59787775

About (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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 59787775) has the molecular formula C46H62FN9O7 and a molecular weight of 872.06 g/mol. Its IUPAC name is (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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: 59787775
• Molecular Formula: C46H62FN9O7
• Molecular Weight: 872.06 g/mol
• Exact Mass: 871.48
• IUPAC Name: (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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)NCCCOCCCCOCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C46H62FN9O7/c1-28-23-35-34-14-11-30-24-33(57)15-16-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-18-8-22-63-20-6-5-19-62-21-7-17-50-40(59)29-9-12-32(13-10-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h9-10,12-13,15-16,24,26,28,34-36,58,61H,5-8,11,14,17-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m1/s1
• InChIKey: RPKFHZNGXCDLLO-BKDKTVQSSA-N
• XLogP: 4.01
• TPSA: 241.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.06
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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 59787775) is (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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)NCCCOCCCCOCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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 RPKFHZNGXCDLLO-BKDKTVQSSA-N. The full InChI is InChI=1S/C46H62FN9O7/c1-28-23-35-34-14-11-30-24-33(57)15-16-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-18-8-22-63-20-6-5-19-62-21-7-17-50-40(59)29-9-12-32(13-10-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h9-10,12-13,15-16,24,26,28,34-36,58,61H,5-8,11,14,17-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m1/s1.

What are the key properties of (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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 872.06 g/mol, XLogP of 4.01, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,13S,14S,16R,17R)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-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 59787775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).