(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

C21H27FO3 — CID 583604

IUPAC(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3C=CC4=CC(=O)C(F)CC4(C)C3CCC12C
InChIInChI=1S/C21H27FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h4-5,10,14-17,19H,6-9,11H2,1-3H3
InChIKeyKPNWCKHLRLNUMZ-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.17
Rot. Bonds1

About (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 583604) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
PubChem CID583604
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3C=CC4=CC(=O)C(F)CC4(C)C3CCC12C
InChIInChI=1S/C21H27FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h4-5,10,14-17,19H,6-9,11H2,1-3H3
InChIKeyKPNWCKHLRLNUMZ-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522
[(8R,9S,13S,14S,17S)-13-methyl-3-oxo-10-prop-2-ynyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 54502015
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 91703612
[(5R,8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124897420
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (CID 583604) is (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1CCC2C3C=CC4=CC(=O)C(F)CC4(C)C3CCC12C.
What is the InChIKey of (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is KPNWCKHLRLNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h4-5,10,14-17,19H,6-9,11H2,1-3H3.
What are the key properties of (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
(2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 346.44 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 583604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).