[3-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-17-yl] undecanoate

C43H67F5O4S — CID 118906542

IUPAC[3-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-17-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C43H67F5O4S/c1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3
InChIKeyQPIVXXHXMREDRT-UHFFFAOYSA-N
MW775.06 g/mol
LogP12.76
Rot. Bonds24

About [3-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-17-yl] undecanoate

[3-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-17-yl] undecanoate (PubChem CID 118906542) has the molecular formula C43H67F5O4S and a molecular weight of 775.06 g/mol. Its IUPAC name is [3-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-17-yl] undecanoate.

Molecular Properties

Compound Name[3-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-17-yl] undecanoate
PubChem CID118906542
Molecular FormulaC43H67F5O4S
Molecular Weight775.06 g/mol
Exact Mass774.47
IUPAC Name[3-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-17-yl] undecanoate
SMILESCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C43H67F5O4S/c1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3
InChIKeyQPIVXXHXMREDRT-UHFFFAOYSA-N
XLogP12.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.06
LogP ≤ 512.76
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-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-17-yl] undecanoate?
The IUPAC name of [3-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-17-yl] undecanoate (CID 118906542) is [3-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-17-yl] undecanoate.
What is the SMILES notation for [3-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-17-yl] undecanoate?
The canonical SMILES for [3-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-17-yl] undecanoate is CCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.
What is the InChIKey of [3-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-17-yl] undecanoate?
The InChIKey is QPIVXXHXMREDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67F5O4S/c1-3-4-5-6-7-10-13-16-20-39(50)52-38-24-23-37-40-32(30-33-31-34(49)21-22-35(33)36(40)25-27-41(37,38)2)19-15-12-9-8-11-14-17-28-53(51)29-18-26-42(44,45)43(46,47)48/h21-22,31-32,36-38,40,49H,3-20,23-30H2,1-2H3.
What are the key properties of [3-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-17-yl] undecanoate?
[3-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-17-yl] undecanoate has a molecular weight of 775.06 g/mol, XLogP of 12.76, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-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-17-yl] undecanoate is sourced from PubChem (CID 118906542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).