[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C22H28BrFO4 — CID 57161529

IUPAC[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)C4=CC(=O)CC[C@@H]4[C@@]3(F)CC[C@]12C
InChIInChI=1S/C22H28BrFO4/c1-12(25)28-11-20(27)17-6-5-16-18-10-19(23)14-9-13(26)3-4-15(14)22(18,24)8-7-21(16,17)2/h9,15-19H,3-8,10-11H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyNQCTVYBIFZGAJB-RPRDNOHOSA-N
MW455.36 g/mol
LogP4.34
Rot. Bonds3

About [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 57161529) has the molecular formula C22H28BrFO4 and a molecular weight of 455.36 g/mol. Its IUPAC name is [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID57161529
Molecular FormulaC22H28BrFO4
Molecular Weight455.36 g/mol
Exact Mass454.12
IUPAC Name[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)C4=CC(=O)CC[C@@H]4[C@@]3(F)CC[C@]12C
InChIInChI=1S/C22H28BrFO4/c1-12(25)28-11-20(27)17-6-5-16-18-10-19(23)14-9-13(26)3-4-15(14)22(18,24)8-7-21(16,17)2/h9,15-19H,3-8,10-11H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyNQCTVYBIFZGAJB-RPRDNOHOSA-N
XLogP4.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(6S,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-6,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57057835
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355493
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 3746601
[2-[(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355376
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 57032615
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355261
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 57161529) is [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Br)C4=CC(=O)CC[C@@H]4[C@@]3(F)CC[C@]12C.
What is the InChIKey of [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is NQCTVYBIFZGAJB-RPRDNOHOSA-N. The full InChI is InChI=1S/C22H28BrFO4/c1-12(25)28-11-20(27)17-6-5-16-18-10-19(23)14-9-13(26)3-4-15(14)22(18,24)8-7-21(16,17)2/h9,15-19H,3-8,10-11H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-/m0/s1.
What are the key properties of [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 455.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,9R,10S,13S,14S,17S)-6-bromo-9-fluoro-13-methyl-3-oxo-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 57161529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).