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

C21H26BrFO3 — CID 88820083

IUPAC(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H26BrFO3/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/h4,9,13,15,17,26H,3,5-8,10-11H2,1-2H3/t13-,15+,17+,19-,20+,21+/m1/s1
InChIKeyUJMHBKDQWSYFPN-ISBFPKGDSA-N
MW425.34 g/mol
LogP4.08
Rot. Bonds2

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

(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 88820083) has the molecular formula C21H26BrFO3 and a molecular weight of 425.34 g/mol. Its IUPAC name is (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID88820083
Molecular FormulaC21H26BrFO3
Molecular Weight425.34 g/mol
Exact Mass424.10
IUPAC Name(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr
InChIInChI=1S/C21H26BrFO3/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/h4,9,13,15,17,26H,3,5-8,10-11H2,1-2H3/t13-,15+,17+,19-,20+,21+/m1/s1
InChIKeyUJMHBKDQWSYFPN-ISBFPKGDSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 88820083) is (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-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,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr.
What is the InChIKey of (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UJMHBKDQWSYFPN-ISBFPKGDSA-N. The full InChI is InChI=1S/C21H26BrFO3/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/h4,9,13,15,17,26H,3,5-8,10-11H2,1-2H3/t13-,15+,17+,19-,20+,21+/m1/s1.
What are the key properties of (6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(6S,8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 425.34 g/mol, XLogP of 4.08, 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,17R)-17-(2-bromoacetyl)-6-fluoro-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88820083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).