5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione

C62H82F10O12S2 — CID 158789778

IUPAC5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCC(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1CCCC(=O)O1
InChIInChI=1S/C31H41F5O6S.C26H35F5O3S.C5H6O3/c1-29-14-12-23-22-9-8-21(42-27(40)7-2-6-26(38)39)18-20(22)17-19(28(23)24(29)10-11-25(29)37)5-3-15-43(41)16-4-13-30(32,33)31(34,35)36;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;6-4-2-1-3-5(7)8-4/h8-9,18-19,23-25,28,37H,2-7,10-17H2,1H3,(H,38,39);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-3H2/t19-,23-,24+,25+,28-,29+,43?;16-,20-,21+,22+,23-,24+,35?;/m11./s1
InChIKeyISCYNKIYPQFOOG-DSNDFKBCSA-N
MW1273.44 g/mol
LogP13.38
Rot. Bonds21

About 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione

5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione (PubChem CID 158789778) has the molecular formula C62H82F10O12S2 and a molecular weight of 1273.44 g/mol. Its IUPAC name is 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione.

Molecular Properties

Compound Name5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione
PubChem CID158789778
Molecular FormulaC62H82F10O12S2
Molecular Weight1273.44 g/mol
Exact Mass1272.51
IUPAC Name5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCC(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1CCCC(=O)O1
InChIInChI=1S/C31H41F5O6S.C26H35F5O3S.C5H6O3/c1-29-14-12-23-22-9-8-21(42-27(40)7-2-6-26(38)39)18-20(22)17-19(28(23)24(29)10-11-25(29)37)5-3-15-43(41)16-4-13-30(32,33)31(34,35)36;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;6-4-2-1-3-5(7)8-4/h8-9,18-19,23-25,28,37H,2-7,10-17H2,1H3,(H,38,39);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-3H2/t19-,23-,24+,25+,28-,29+,43?;16-,20-,21+,22+,23-,24+,35?;/m11./s1
InChIKeyISCYNKIYPQFOOG-DSNDFKBCSA-N
XLogP13.38
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.44
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione with MolForge

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Related Compounds

(11beta,17beta)-11-(4-((5-((4,4,5,5,5-Pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)estra-1,3,5(10)-triene-3,17-diol
CID 6918261
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(1,1,2,2,2-pentafluoroethylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694390
(11S,13S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 9809825
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 18185656
[(1S,3aS,5R,6S,7aS)-5-(4-hydroxyphenyl)-7a-methyl-6-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 9917687
CID 11158104
CID 11158104
CID 11239315
CID 11239315
CID 11764026
CID 11764026
(8S,9S,11S,13S,14S,17S)-8,13-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085322
(8R,9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085326
(8S,9S,11S,13S,14S,17S)-8,13-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085327
(8R,9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 12085328

Frequently Asked Questions

What is the IUPAC name of 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione?
The IUPAC name of 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione (CID 158789778) is 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione.
What is the SMILES notation for 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione?
The canonical SMILES for 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)CCCC(=O)O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.O=C1CCCC(=O)O1.
What is the InChIKey of 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione?
The InChIKey is ISCYNKIYPQFOOG-DSNDFKBCSA-N. The full InChI is InChI=1S/C31H41F5O6S.C26H35F5O3S.C5H6O3/c1-29-14-12-23-22-9-8-21(42-27(40)7-2-6-26(38)39)18-20(22)17-19(28(23)24(29)10-11-25(29)37)5-3-15-43(41)16-4-13-30(32,33)31(34,35)36;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;6-4-2-1-3-5(7)8-4/h8-9,18-19,23-25,28,37H,2-7,10-17H2,1H3,(H,38,39);5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-3H2/t19-,23-,24+,25+,28-,29+,43?;16-,20-,21+,22+,23-,24+,35?;/m11./s1.
What are the key properties of 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione?
5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione has a molecular weight of 1273.44 g/mol, XLogP of 13.38, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(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]-5-oxopentanoic acid;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;oxane-2,6-dione is sourced from PubChem (CID 158789778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).