(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

C29H43FO4 — CID 11503819

IUPAC(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
SMILESCCCCC1CCC(OC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4[C@@H](F)C[C@]23C)CC1
InChIInChI=1S/C29H43FO4/c1-3-4-5-18-6-10-21(11-7-18)33-28(32)34-26-15-14-24-23-12-8-19-16-20(31)9-13-22(19)27(23)25(30)17-29(24,26)2/h16,18,21-27H,3-15,17H2,1-2H3/t18?,21?,22-,23-,24-,25-,26-,27+,29-/m0/s1
InChIKeyYIMJMNUNOZPFEV-WARVWYRLSA-N
MW474.66 g/mol
LogP7.35
Rot. Bonds5

About (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

(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 (PubChem CID 11503819) has the molecular formula C29H43FO4 and a molecular weight of 474.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11503819
Molecular FormulaC29H43FO4
Molecular Weight474.66 g/mol
Exact Mass474.31
IUPAC Name(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
SMILESCCCCC1CCC(OC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4[C@@H](F)C[C@]23C)CC1
InChIInChI=1S/C29H43FO4/c1-3-4-5-18-6-10-21(11-7-18)33-28(32)34-26-15-14-24-23-12-8-19-16-20(31)9-13-22(19)27(23)25(30)17-29(24,26)2/h16,18,21-27H,3-15,17H2,1-2H3/t18?,21?,22-,23-,24-,25-,26-,27+,29-/m0/s1
InChIKeyYIMJMNUNOZPFEV-WARVWYRLSA-N
XLogP7.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335598
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
[(7R,8R,9S,10R,11S,13S,14S,17S)-11-ethyl-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11574335
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
bis(7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanedioate
CID 168849709
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-hexoxy-2-phenylpropanoate
CID 118646125
[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 69105452
[(8R,9S,10R,13S,14S,17S)-2,2,13-trimethyl-3-oxo-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 70121570
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1CCC(OC(=O)O[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4[C@@H](F)C[C@]23C)CC1.
What is the InChIKey of (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?
The InChIKey is YIMJMNUNOZPFEV-WARVWYRLSA-N. The full InChI is InChI=1S/C29H43FO4/c1-3-4-5-18-6-10-21(11-7-18)33-28(32)34-26-15-14-24-23-12-8-19-16-20(31)9-13-22(19)27(23)25(30)17-29(24,26)2/h16,18,21-27H,3-15,17H2,1-2H3/t18?,21?,22-,23-,24-,25-,26-,27+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.66 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11503819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).