(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C22H28BrFO3 — CID 15871219

IUPAC(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr
InChIInChI=1S/C22H28BrFO3/c1-12-8-16-14-10-18(24)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-23/h5,9,12,14,16,18,27H,4,6-8,10-11H2,1-3H3/t12-,14-,16+,18+,20-,21+,22+/m1/s1
InChIKeyUGVNGCMUUNIHRF-XUOSUNSOSA-N
MW439.37 g/mol
LogP4.33
Rot. Bonds2

About (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15871219) has the molecular formula C22H28BrFO3 and a molecular weight of 439.37 g/mol. Its IUPAC name is (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID15871219
Molecular FormulaC22H28BrFO3
Molecular Weight439.37 g/mol
Exact Mass438.12
IUPAC Name(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr
InChIInChI=1S/C22H28BrFO3/c1-12-8-16-14-10-18(24)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-23/h5,9,12,14,16,18,27H,4,6-8,10-11H2,1-3H3/t12-,14-,16+,18+,20-,21+,22+/m1/s1
InChIKeyUGVNGCMUUNIHRF-XUOSUNSOSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15871219) is (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CBr.
What is the InChIKey of (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UGVNGCMUUNIHRF-XUOSUNSOSA-N. The full InChI is InChI=1S/C22H28BrFO3/c1-12-8-16-14-10-18(24)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-23/h5,9,12,14,16,18,27H,4,6-8,10-11H2,1-3H3/t12-,14-,16+,18+,20-,21+,22+/m1/s1.
What are the key properties of (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 439.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,10R,13S,14S,16R,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15871219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).