(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H39FO4 — CID 22941780

IUPAC(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](F)[C@@H]3c4ccc(OC5CCCCO5)cc4C[C@@H](CCCCCO)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H39FO4/c1-28-17-23(29)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-30)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27,30H,2-8,11-15,17H2,1H3/t18-,22+,23+,25?,26+,27+,28+/m1/s1
InChIKeyVFHVTBZGVRVJDW-ADFIICPQSA-N
MW458.61 g/mol
LogP5.74
Rot. Bonds7

About (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22941780) has the molecular formula C28H39FO4 and a molecular weight of 458.61 g/mol. Its IUPAC name is (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID22941780
Molecular FormulaC28H39FO4
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](F)[C@@H]3c4ccc(OC5CCCCO5)cc4C[C@@H](CCCCCO)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H39FO4/c1-28-17-23(29)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-30)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27,30H,2-8,11-15,17H2,1H3/t18-,22+,23+,25?,26+,27+,28+/m1/s1
InChIKeyVFHVTBZGVRVJDW-ADFIICPQSA-N
XLogP5.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22941780) is (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](F)[C@@H]3c4ccc(OC5CCCCO5)cc4C[C@@H](CCCCCO)[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VFHVTBZGVRVJDW-ADFIICPQSA-N. The full InChI is InChI=1S/C28H39FO4/c1-28-17-23(29)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-30)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27,30H,2-8,11-15,17H2,1H3/t18-,22+,23+,25?,26+,27+,28+/m1/s1.
What are the key properties of (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 458.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,11S,13S,14S)-11-fluoro-7-(5-hydroxypentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).