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

C28H38BrFO3 — CID 20611039

IUPAC(7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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](CCCCCBr)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H38BrFO3/c1-28-17-23(30)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-29)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27H,2-8,11-15,17H2,1H3/t18-,22+,23+,25?,26+,27+,28+/m1/s1
InChIKeyDDYXCYRWLATLGO-ADFIICPQSA-N
MW521.51 g/mol
LogP7.15
Rot. Bonds7

About (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 20611039) has the molecular formula C28H38BrFO3 and a molecular weight of 521.51 g/mol. Its IUPAC name is (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID20611039
Molecular FormulaC28H38BrFO3
Molecular Weight521.51 g/mol
Exact Mass520.20
IUPAC Name(7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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](CCCCCBr)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C28H38BrFO3/c1-28-17-23(30)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-29)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27H,2-8,11-15,17H2,1H3/t18-,22+,23+,25?,26+,27+,28+/m1/s1
InChIKeyDDYXCYRWLATLGO-ADFIICPQSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 20611039) is (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-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](CCCCCBr)[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DDYXCYRWLATLGO-ADFIICPQSA-N. The full InChI is InChI=1S/C28H38BrFO3/c1-28-17-23(30)27-21-10-9-20(33-25-8-4-6-14-32-25)16-19(21)15-18(7-3-2-5-13-29)26(27)22(28)11-12-24(28)31/h9-10,16,18,22-23,25-27H,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)-7-(5-bromopentyl)-11-fluoro-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)-7-(5-bromopentyl)-11-fluoro-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 521.51 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,11S,13S,14S)-7-(5-bromopentyl)-11-fluoro-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 20611039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).