(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H37F2NO4 — CID 118083870

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C30H37F2NO4/c1-18-15-24-23-11-8-20-16-22(34)12-13-27(20,2)29(23,32)25(35)17-28(24,3)30(18,37)26(36)33-14-4-5-19-6-9-21(31)10-7-19/h6-7,9-10,12-13,16,18,23-25,35,37H,4-5,8,11,14-15,17H2,1-3H3,(H,33,36)/t18-,23+,24+,25+,27+,28+,29+,30+/m1/s1
InChIKeyQPKOTKGQEIKPDA-QJLUXBKISA-N
MW513.63 g/mol
LogP4.22
Rot. Bonds5

About (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 118083870) has the molecular formula C30H37F2NO4 and a molecular weight of 513.63 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID118083870
Molecular FormulaC30H37F2NO4
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C30H37F2NO4/c1-18-15-24-23-11-8-20-16-22(34)12-13-27(20,2)29(23,32)25(35)17-28(24,3)30(18,37)26(36)33-14-4-5-19-6-9-21(31)10-7-19/h6-7,9-10,12-13,16,18,23-25,35,37H,4-5,8,11,14-15,17H2,1-3H3,(H,33,36)/t18-,23+,24+,25+,27+,28+,29+,30+/m1/s1
InChIKeyQPKOTKGQEIKPDA-QJLUXBKISA-N
XLogP4.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 118083870) is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCc1ccc(F)cc1.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 QPKOTKGQEIKPDA-QJLUXBKISA-N. The full InChI is InChI=1S/C30H37F2NO4/c1-18-15-24-23-11-8-20-16-22(34)12-13-27(20,2)29(23,32)25(35)17-28(24,3)30(18,37)26(36)33-14-4-5-19-6-9-21(31)10-7-19/h6-7,9-10,12-13,16,18,23-25,35,37H,4-5,8,11,14-15,17H2,1-3H3,(H,33,36)/t18-,23+,24+,25+,27+,28+,29+,30+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 513.63 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-[3-(4-fluorophenyl)propyl]-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 118083870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).