(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C20H23Br2FO2 — CID 57034467

IUPAC(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=C(F)C(=O)C=C1[C@@](Br)(CBr)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H23Br2FO2/c1-18-6-5-13-11(12(18)3-4-17(18)25)8-20(22,10-21)16-7-15(24)14(23)9-19(13,16)2/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13-,18-,19+,20-/m0/s1
InChIKeyVPJDTVWUEIOSKE-GSQQTBPASA-N
MW474.21 g/mol
LogP5.30
Rot. Bonds1

About (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57034467) has the molecular formula C20H23Br2FO2 and a molecular weight of 474.21 g/mol. Its IUPAC name is (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57034467
Molecular FormulaC20H23Br2FO2
Molecular Weight474.21 g/mol
Exact Mass472.00
IUPAC Name(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=C(F)C(=O)C=C1[C@@](Br)(CBr)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H23Br2FO2/c1-18-6-5-13-11(12(18)3-4-17(18)25)8-20(22,10-21)16-7-15(24)14(23)9-19(13,16)2/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13-,18-,19+,20-/m0/s1
InChIKeyVPJDTVWUEIOSKE-GSQQTBPASA-N
XLogP5.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.21
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(6R,8R,9S,10S,13S,14S)-4-amino-2-fluoro-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67733788
(6S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,2'-oxirane]-3,17-dione
CID 86307677
(8R,9S,10R,13S,14S)-2,6-dibromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54570979
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(5S,8S,9R,10R,13S,14S)-6,6-difluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 125027832
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57176600
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 101354484
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67894315
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
CID 57413325
CID 57413325

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57034467) is (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=C(F)C(=O)C=C1[C@@](Br)(CBr)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is VPJDTVWUEIOSKE-GSQQTBPASA-N. The full InChI is InChI=1S/C20H23Br2FO2/c1-18-6-5-13-11(12(18)3-4-17(18)25)8-20(22,10-21)16-7-15(24)14(23)9-19(13,16)2/h7,9,11-13H,3-6,8,10H2,1-2H3/t11-,12-,13-,18-,19+,20-/m0/s1.
What are the key properties of (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 474.21 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10S,13S,14S)-6-bromo-6-(bromomethyl)-2-fluoro-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).