(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate

C21H29FO3 — CID 3268846

IUPAC(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate
SMILESCC(=O)OC1CCC2=C(CC(F)CC3C2CCC2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H29FO3/c1-12(23)25-15-3-4-16-13(10-15)9-14(22)11-18-17(16)7-8-21(2)19(18)5-6-20(21)24/h14-15,17-19H,3-11H2,1-2H3
InChIKeyIGRWPBROGNPQRG-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.54
Rot. Bonds1

About (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate

(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate (PubChem CID 3268846) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate.

Molecular Properties

Compound Name(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate
PubChem CID3268846
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate
SMILESCC(=O)OC1CCC2=C(CC(F)CC3C2CCC2(C)C(=O)CCC32)C1
InChIInChI=1S/C21H29FO3/c1-12(23)25-15-3-4-16-13(10-15)9-14(22)11-18-17(16)7-8-21(2)19(18)5-6-20(21)24/h14-15,17-19H,3-11H2,1-2H3
InChIKeyIGRWPBROGNPQRG-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
(3R)-13-methyl-3-(trioxidanylsulfanyloxy)-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 59111653
[(1S,5S,9R,11S,12S,15S,16S)-15-acetyl-9-(4-methoxyphenyl)-16-methyl-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl] acetate
CID 102292196
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990

Frequently Asked Questions

What is the IUPAC name of (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate?
The IUPAC name of (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate (CID 3268846) is (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate.
What is the SMILES notation for (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate?
The canonical SMILES for (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate is CC(=O)OC1CCC2=C(CC(F)CC3C2CCC2(C)C(=O)CCC32)C1.
What is the InChIKey of (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate?
The InChIKey is IGRWPBROGNPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO3/c1-12(23)25-15-3-4-16-13(10-15)9-14(22)11-18-17(16)7-8-21(2)19(18)5-6-20(21)24/h14-15,17-19H,3-11H2,1-2H3.
What are the key properties of (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate?
(9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate has a molecular weight of 348.46 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-fluoro-16-methyl-15-oxo-5-tetracyclo[9.7.0.02,7.012,16]octadec-2(7)-enyl) acetate is sourced from PubChem (CID 3268846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).