[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H37F5O3S — CID 168918151

IUPAC[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C(CCC1Cc2cc(OC(C)=O)ccc2C2CCC3(C)C(O)CCC3C12)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H37F5O3S/c1-17(38-14-4-12-28(30,31)29(32,33)34)5-6-19-15-20-16-21(37-18(2)35)7-8-22(20)23-11-13-27(3)24(26(19)23)9-10-25(27)36/h7-8,16,19,23-26,36H,1,4-6,9-15H2,2-3H3
InChIKeyGFSWHOQOMHBDNX-UHFFFAOYSA-N
MW560.67 g/mol
LogP8.06
Rot. Bonds9

About [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 168918151) has the molecular formula C29H37F5O3S and a molecular weight of 560.67 g/mol. Its IUPAC name is [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID168918151
Molecular FormulaC29H37F5O3S
Molecular Weight560.67 g/mol
Exact Mass560.24
IUPAC Name[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C(CCC1Cc2cc(OC(C)=O)ccc2C2CCC3(C)C(O)CCC3C12)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H37F5O3S/c1-17(38-14-4-12-28(30,31)29(32,33)34)5-6-19-15-20-16-21(37-18(2)35)7-8-22(20)23-11-13-27(3)24(26(19)23)9-10-25(27)36/h7-8,16,19,23-26,36H,1,4-6,9-15H2,2-3H3
InChIKeyGFSWHOQOMHBDNX-UHFFFAOYSA-N
XLogP8.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-3-methylbutanoate
CID 166708475
5-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate
CID 160732957
[(13S,16R)-16-hydroxy-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-yl] acetate
CID 54744028
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 158357116
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CID 160732956
2-[[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-pyrrolidin-1-ylacetate;hydrochloride
CID 162348897
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
CID 131878993
CID 131878993
[17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 170160017

Frequently Asked Questions

What is the IUPAC name of [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 168918151) is [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is C=C(CCC1Cc2cc(OC(C)=O)ccc2C2CCC3(C)C(O)CCC3C12)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GFSWHOQOMHBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F5O3S/c1-17(38-14-4-12-28(30,31)29(32,33)34)5-6-19-15-20-16-21(37-18(2)35)7-8-22(20)23-11-13-27(3)24(26(19)23)9-10-25(27)36/h7-8,16,19,23-26,36H,1,4-6,9-15H2,2-3H3.
What are the key properties of [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 560.67 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)but-3-enyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 168918151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).