ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate

C37H53F5O4 — CID 86588527

IUPACethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
SMILESCCOC(=O)C(CCCCCCC=CC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H53F5O4/c1-4-46-34(44)25(15-12-21-36(38,39)37(40,41)42)13-10-8-6-5-7-9-11-14-26-23-27-24-28(45-3)16-17-29(27)30-20-22-35(2)31(33(26)30)18-19-32(35)43/h9,11,16-17,24-26,30-33,43H,4-8,10,12-15,18-23H2,1-3H3/t25?,26-,30-,31+,32+,33-,35+/m1/s1
InChIKeyGQGYHXHWYMOJNZ-AWEOYUOFSA-N
MW656.82 g/mol
LogP9.97
Rot. Bonds16

About ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate

ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate (PubChem CID 86588527) has the molecular formula C37H53F5O4 and a molecular weight of 656.82 g/mol. Its IUPAC name is ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate.

Molecular Properties

Compound Nameethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
PubChem CID86588527
Molecular FormulaC37H53F5O4
Molecular Weight656.82 g/mol
Exact Mass656.39
IUPAC Nameethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate
SMILESCCOC(=O)C(CCCCCCC=CC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H53F5O4/c1-4-46-34(44)25(15-12-21-36(38,39)37(40,41)42)13-10-8-6-5-7-9-11-14-26-23-27-24-28(45-3)16-17-29(27)30-20-22-35(2)31(33(26)30)18-19-32(35)43/h9,11,16-17,24-26,30-33,43H,4-8,10,12-15,18-23H2,1-3H3/t25?,26-,30-,31+,32+,33-,35+/m1/s1
InChIKeyGQGYHXHWYMOJNZ-AWEOYUOFSA-N
XLogP9.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 59.97
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'}

Analyze ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate with MolForge

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Related Compounds

(7R,13S,17S)-3,13-dimethyl-7-(14,14,15,15,15-pentafluoro-10-methylpentadec-2-enyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 91093856
[(7R,8R,9S,13S,14S,17S)-17-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-3-yl] 2-amino-3-methylbutanoate
CID 166708475
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate
CID 160732957
[(7R,8R,13S,14S,17S)-17-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-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
CID 162460776
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 23519610
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
10-(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl)-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)decanoic acid
CID 22718013
CID 131878993
CID 131878993
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] dihydrogen phosphate
CID 160732956
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 158357116
5-[[(7R,8R,9S,13S,14S,17S)-17-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-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
CID 53323831

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The IUPAC name of ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate (CID 86588527) is ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate.
What is the SMILES notation for ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The canonical SMILES for ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate is CCOC(=O)C(CCCCCCC=CC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
The InChIKey is GQGYHXHWYMOJNZ-AWEOYUOFSA-N. The full InChI is InChI=1S/C37H53F5O4/c1-4-46-34(44)25(15-12-21-36(38,39)37(40,41)42)13-10-8-6-5-7-9-11-14-26-23-27-24-28(45-3)16-17-29(27)30-20-22-35(2)31(33(26)30)18-19-32(35)43/h9,11,16-17,24-26,30-33,43H,4-8,10,12-15,18-23H2,1-3H3/t25?,26-,30-,31+,32+,33-,35+/m1/s1.
What are the key properties of ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate?
ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate has a molecular weight of 656.82 g/mol, XLogP of 9.97, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[(7R,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(4,4,5,5,5-pentafluoropentyl)undec-9-enoate is sourced from PubChem (CID 86588527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).