1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C23H34ClFO2 — CID 143816385

IUPAC1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CC(F)C3C4CCC(=O)C=C4CCC3C1CCC2=O.CCCCCCl
InChIInChI=1S/C18H23FO2.C5H11Cl/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21;1-2-3-4-5-6/h8,12-15,17H,2-7,9H2,1H3;2-5H2,1H3
InChIKeyADDOCFZFCTYFLQ-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.06
Rot. Bonds3

About 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 143816385) has the molecular formula C23H34ClFO2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID143816385
Molecular FormulaC23H34ClFO2
Molecular Weight396.97 g/mol
Exact Mass396.22
IUPAC Name1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CC(F)C3C4CCC(=O)C=C4CCC3C1CCC2=O.CCCCCCl
InChIInChI=1S/C18H23FO2.C5H11Cl/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21;1-2-3-4-5-6/h8,12-15,17H,2-7,9H2,1H3;2-5H2,1H3
InChIKeyADDOCFZFCTYFLQ-UHFFFAOYSA-N
XLogP6.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7R,8S,9S,10R,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 68871365
(8S,9S,10R,13S,14S)-7-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57267237
(8R,9S,10R,11R,13S,14S)-11-(2-fluoroethyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57304274
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686
(8S,9S,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10946592
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8S,9S,10R,13S,14S)-7-(5-bromopentyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57301640
(4-butylcyclohexyl) [(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 11503819
(8S,9S,10R,11S,13S,14S)-11-fluoro-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11173744
(11S,13S)-11-fluoro-3,13-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 58105903
(11R,13S)-13-ethyl-11-hydroxy-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 122500172

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 143816385) is 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is CC12CC(F)C3C4CCC(=O)C=C4CCC3C1CCC2=O.CCCCCCl.
What is the InChIKey of 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ADDOCFZFCTYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2.C5H11Cl/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21;1-2-3-4-5-6/h8,12-15,17H,2-7,9H2,1H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 396.97 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 143816385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).