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

C40H51F5O4S — CID 87849620

IUPAC[(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C1[C@H](O)C[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C40H51F5O4S/c1-27-35(46)26-34-36-29(16-9-6-4-3-5-7-12-22-50(48)23-13-20-39(41,42)40(43,44)45)24-30-25-31(49-37(47)28-14-10-8-11-15-28)17-18-32(30)33(36)19-21-38(27,34)2/h8,10-11,14-15,17-18,25,29,33-36,46H,1,3-7,9,12-13,16,19-24,26H2,2H3/t29-,33-,34+,35-,36-,38-,50?/m1/s1
InChIKeyVJUNYLYFZRJAFM-STTZABTQSA-N
MW722.90 g/mol
LogP10.36
Rot. Bonds16

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

[(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 87849620) has the molecular formula C40H51F5O4S and a molecular weight of 722.90 g/mol. Its IUPAC name is [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID87849620
Molecular FormulaC40H51F5O4S
Molecular Weight722.90 g/mol
Exact Mass722.34
IUPAC Name[(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESC=C1[C@H](O)C[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C40H51F5O4S/c1-27-35(46)26-34-36-29(16-9-6-4-3-5-7-12-22-50(48)23-13-20-39(41,42)40(43,44)45)24-30-25-31(49-37(47)28-14-10-8-11-15-28)17-18-32(30)33(36)19-21-38(27,34)2/h8,10-11,14-15,17-18,25,29,33-36,46H,1,3-7,9,12-13,16,19-24,26H2,2H3/t29-,33-,34+,35-,36-,38-,50?/m1/s1
InChIKeyVJUNYLYFZRJAFM-STTZABTQSA-N
XLogP10.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 87849620) is [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate is C=C1[C@H](O)C[C@H]2[C@@H]3[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is VJUNYLYFZRJAFM-STTZABTQSA-N. The full InChI is InChI=1S/C40H51F5O4S/c1-27-35(46)26-34-36-29(16-9-6-4-3-5-7-12-22-50(48)23-13-20-39(41,42)40(43,44)45)24-30-25-31(49-37(47)28-14-10-8-11-15-28)17-18-32(30)33(36)19-21-38(27,34)2/h8,10-11,14-15,17-18,25,29,33-36,46H,1,3-7,9,12-13,16,19-24,26H2,2H3/t29-,33-,34+,35-,36-,38-,50?/m1/s1.
What are the key properties of [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 722.90 g/mol, XLogP of 10.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-methylidene-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 87849620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).