[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] (E)-undec-2-enoate

C43H65F5O4S — CID 118912105

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] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C43H65F5O4S/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/h16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b20-16+
InChIKeyYWGCHMQMMHMQTC-CAPFRKAQSA-N
MW773.05 g/mol
LogP12.54
Rot. Bonds23

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] (E)-undec-2-enoate

[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] (E)-undec-2-enoate (PubChem CID 118912105) has the molecular formula C43H65F5O4S and a molecular weight of 773.05 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] (E)-undec-2-enoate.

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] (E)-undec-2-enoate
PubChem CID118912105
Molecular FormulaC43H65F5O4S
Molecular Weight773.05 g/mol
Exact Mass772.45
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] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C43H65F5O4S/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/h16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b20-16+
InChIKeyYWGCHMQMMHMQTC-CAPFRKAQSA-N
XLogP12.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [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] (E)-undec-2-enoate with MolForge

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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] (E)-undec-2-enoate?
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] (E)-undec-2-enoate (CID 118912105) 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] (E)-undec-2-enoate.
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] (E)-undec-2-enoate?
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] (E)-undec-2-enoate is CCCCCCCC/C=C/C(=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] (E)-undec-2-enoate?
The InChIKey is YWGCHMQMMHMQTC-CAPFRKAQSA-N. The full InChI is InChI=1S/C43H65F5O4S/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/h16,20-22,31-32,36-38,40,49H,3-15,17-19,23-30H2,1-2H3/b20-16+.
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] (E)-undec-2-enoate?
[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] (E)-undec-2-enoate has a molecular weight of 773.05 g/mol, XLogP of 12.54, 23 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] (E)-undec-2-enoate is sourced from PubChem (CID 118912105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).