[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate

C41H53F5O4S — CID 134991036

IUPAC[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C41H53F5O4S/c1-28(47)49-36-20-19-35-37-30(16-9-6-4-3-5-7-12-24-51-25-13-22-40(42,43)41(44,45)46)26-31-27-32(50-38(48)29-14-10-8-11-15-29)17-18-33(31)34(37)21-23-39(35,36)2/h8,10-11,14-15,17-18,27,30,34-37H,3-7,9,12-13,16,19-26H2,1-2H3/t30-,34-,35+,36+,37-,39+/m1/s1
InChIKeyBLGWZYKZQBADDC-CEQNJPHBSA-N
MW736.93 g/mol
LogP11.75
Rot. Bonds17

About [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate

[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate (PubChem CID 134991036) has the molecular formula C41H53F5O4S and a molecular weight of 736.93 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate
PubChem CID134991036
Molecular FormulaC41H53F5O4S
Molecular Weight736.93 g/mol
Exact Mass736.36
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C41H53F5O4S/c1-28(47)49-36-20-19-35-37-30(16-9-6-4-3-5-7-12-24-51-25-13-22-40(42,43)41(44,45)46)26-31-27-32(50-38(48)29-14-10-8-11-15-29)17-18-33(31)34(37)21-23-39(35,36)2/h8,10-11,14-15,17-18,27,30,34-37H,3-7,9,12-13,16,19-26H2,1-2H3/t30-,34-,35+,36+,37-,39+/m1/s1
InChIKeyBLGWZYKZQBADDC-CEQNJPHBSA-N
XLogP11.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.93
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate (CID 134991036) is [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCCCCCSCCCC(F)(F)C(F)(F)F)Cc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate?
The InChIKey is BLGWZYKZQBADDC-CEQNJPHBSA-N. The full InChI is InChI=1S/C41H53F5O4S/c1-28(47)49-36-20-19-35-37-30(16-9-6-4-3-5-7-12-24-51-25-13-22-40(42,43)41(44,45)46)26-31-27-32(50-38(48)29-14-10-8-11-15-29)17-18-33(31)34(37)21-23-39(35,36)2/h8,10-11,14-15,17-18,27,30,34-37H,3-7,9,12-13,16,19-26H2,1-2H3/t30-,34-,35+,36+,37-,39+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate?
[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate has a molecular weight of 736.93 g/mol, XLogP of 11.75, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-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-3-yl] benzoate is sourced from PubChem (CID 134991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).