[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C39H51F5O3S — CID 58899405

IUPAC[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C3C1CC[C@@H]2O
InChIInChI=1S/C39H51F5O3S/c1-37-22-20-32-31-17-16-30(47-36(46)27-13-9-7-10-14-27)26-29(31)25-28(35(32)33(37)18-19-34(37)45)15-8-5-3-2-4-6-11-23-48-24-12-21-38(40,41)39(42,43)44/h7,9-10,13-14,16-17,26,28,32-35,45H,2-6,8,11-12,15,18-25H2,1H3/t28?,32?,33?,34-,35?,37-/m0/s1
InChIKeySQRFAAQFUUAPDZ-GEPUCNBASA-N
MW694.89 g/mol
LogP11.18
Rot. Bonds16

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

[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 58899405) has the molecular formula C39H51F5O3S and a molecular weight of 694.89 g/mol. Its IUPAC name is [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID58899405
Molecular FormulaC39H51F5O3S
Molecular Weight694.89 g/mol
Exact Mass694.35
IUPAC Name[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C3C1CC[C@@H]2O
InChIInChI=1S/C39H51F5O3S/c1-37-22-20-32-31-17-16-30(47-36(46)27-13-9-7-10-14-27)26-29(31)25-28(35(32)33(37)18-19-34(37)45)15-8-5-3-2-4-6-11-23-48-24-12-21-38(40,41)39(42,43)44/h7,9-10,13-14,16-17,26,28,32-35,45H,2-6,8,11-12,15,18-25H2,1H3/t28?,32?,33?,34-,35?,37-/m0/s1
InChIKeySQRFAAQFUUAPDZ-GEPUCNBASA-N
XLogP11.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 511.18
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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Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 58899405) is [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CC(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)C3C1CC[C@@H]2O.
What is the InChIKey of [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is SQRFAAQFUUAPDZ-GEPUCNBASA-N. The full InChI is InChI=1S/C39H51F5O3S/c1-37-22-20-32-31-17-16-30(47-36(46)27-13-9-7-10-14-27)26-29(31)25-28(35(32)33(37)18-19-34(37)45)15-8-5-3-2-4-6-11-23-48-24-12-21-38(40,41)39(42,43)44/h7,9-10,13-14,16-17,26,28,32-35,45H,2-6,8,11-12,15,18-25H2,1H3/t28?,32?,33?,34-,35?,37-/m0/s1.
What are the key properties of [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 694.89 g/mol, XLogP of 11.18, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 58899405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).