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

C21H24BrFO3 — CID 88820642

IUPAC(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H24BrFO3/c1-19-6-3-12(24)9-16(19)17(23)10-13-14(19)4-7-20(2)15(13)5-8-21(20,26)18(25)11-22/h3-4,6,9,13,15,17,26H,5,7-8,10-11H2,1-2H3/t13-,15+,17?,19-,20+,21+/m1/s1
InChIKeyBEDZOIGRDBYUAJ-AWCQSVELSA-N
MW423.32 g/mol
LogP3.86
Rot. Bonds2

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

(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 88820642) has the molecular formula C21H24BrFO3 and a molecular weight of 423.32 g/mol. Its IUPAC name is (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID88820642
Molecular FormulaC21H24BrFO3
Molecular Weight423.32 g/mol
Exact Mass422.09
IUPAC Name(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H24BrFO3/c1-19-6-3-12(24)9-16(19)17(23)10-13-14(19)4-7-20(2)15(13)5-8-21(20,26)18(25)11-22/h3-4,6,9,13,15,17,26H,5,7-8,10-11H2,1-2H3/t13-,15+,17?,19-,20+,21+/m1/s1
InChIKeyBEDZOIGRDBYUAJ-AWCQSVELSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.86
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 (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 88820642) is (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1C(F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr.
What is the InChIKey of (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BEDZOIGRDBYUAJ-AWCQSVELSA-N. The full InChI is InChI=1S/C21H24BrFO3/c1-19-6-3-12(24)9-16(19)17(23)10-13-14(19)4-7-20(2)15(13)5-8-21(20,26)18(25)11-22/h3-4,6,9,13,15,17,26H,5,7-8,10-11H2,1-2H3/t13-,15+,17?,19-,20+,21+/m1/s1.
What are the key properties of (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 423.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88820642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).