(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

C20H27FO3 — CID 3627280

IUPAC(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4=C(CC(F)C(=O)C4)C3CCC12C
InChIInChI=1S/C20H27FO3/c1-11(22)24-19-6-5-16-14-4-3-12-9-18(23)17(21)10-15(12)13(14)7-8-20(16,19)2/h13-14,16-17,19H,3-10H2,1-2H3
InChIKeyWVBCLXPZFRTXNR-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.15
Rot. Bonds1

About (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 3627280) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
PubChem CID3627280
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4=C(CC(F)C(=O)C4)C3CCC12C
InChIInChI=1S/C20H27FO3/c1-11(22)24-19-6-5-16-14-4-3-12-9-18(23)17(21)10-15(12)13(14)7-8-20(16,19)2/h13-14,16-17,19H,3-10H2,1-2H3
InChIKeyWVBCLXPZFRTXNR-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (CID 3627280) is (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1CCC2C3CCC4=C(CC(F)C(=O)C4)C3CCC12C.
What is the InChIKey of (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is WVBCLXPZFRTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO3/c1-11(22)24-19-6-5-16-14-4-3-12-9-18(23)17(21)10-15(12)13(14)7-8-20(16,19)2/h13-14,16-17,19H,3-10H2,1-2H3.
What are the key properties of (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
(2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 334.43 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-13-methyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 3627280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).