(9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C41H52FN9O5 — CID 59787783

IUPAC(9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[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)NCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C41H52FN9O5/c1-23-18-30-29-13-10-25-19-28(52)14-15-38(25,2)40(29,42)31(53)20-39(30,3)41(23,56)36(55)46-17-7-5-6-16-45-35(54)24-8-11-27(12-9-24)51(4)22-26-21-47-34-32(48-26)33(43)49-37(44)50-34/h8-9,11-12,14-15,19,21,23,29-31,53,56H,5-7,10,13,16-18,20,22H2,1-4H3,(H,45,54)(H,46,55)(H4,43,44,47,49,50)/t23-,29?,30+,31+,38+,39+,40+,41+/m1/s1
InChIKeySFHVBNXZTIPZPG-MCGHEYEKSA-N
MW769.92 g/mol
LogP3.58
Rot. Bonds11

About (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 59787783) has the molecular formula C41H52FN9O5 and a molecular weight of 769.92 g/mol. Its IUPAC name is (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 CID59787783
Molecular FormulaC41H52FN9O5
Molecular Weight769.92 g/mol
Exact Mass769.41
IUPAC Name(9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[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)NCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C41H52FN9O5/c1-23-18-30-29-13-10-25-19-28(52)14-15-38(25,2)40(29,42)31(53)20-39(30,3)41(23,56)36(55)46-17-7-5-6-16-45-35(54)24-8-11-27(12-9-24)51(4)22-26-21-47-34-32(48-26)33(43)49-37(44)50-34/h8-9,11-12,14-15,19,21,23,29-31,53,56H,5-7,10,13,16-18,20,22H2,1-4H3,(H,45,54)(H,46,55)(H4,43,44,47,49,50)/t23-,29?,30+,31+,38+,39+,40+,41+/m1/s1
InChIKeySFHVBNXZTIPZPG-MCGHEYEKSA-N
XLogP3.58
TPSA222.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.92
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 59787783) is (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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)NCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 SFHVBNXZTIPZPG-MCGHEYEKSA-N. The full InChI is InChI=1S/C41H52FN9O5/c1-23-18-30-29-13-10-25-19-28(52)14-15-38(25,2)40(29,42)31(53)20-39(30,3)41(23,56)36(55)46-17-7-5-6-16-45-35(54)24-8-11-27(12-9-24)51(4)22-26-21-47-34-32(48-26)33(43)49-37(44)50-34/h8-9,11-12,14-15,19,21,23,29-31,53,56H,5-7,10,13,16-18,20,22H2,1-4H3,(H,45,54)(H,46,55)(H4,43,44,47,49,50)/t23-,29?,30+,31+,38+,39+,40+,41+/m1/s1.
What are the key properties of (9R,10S,11S,13S,14S,16R,17R)-N-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 769.92 g/mol, XLogP of 3.58, 11 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-[5-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]-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 59787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).