(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C32H47F6NO4S — CID 22941770

IUPAC(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)c(F)cc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H47F6NO4S/c1-30-13-11-23-24-20-26(33)27(40)19-22(24)18-21(29(23)25(30)9-10-28(30)41)8-4-3-5-14-39(2)15-7-17-44(42,43)16-6-12-31(34,35)32(36,37)38/h19-21,23,25,28-29,40-41H,3-18H2,1-2H3/t21-,23-,25+,28+,29-,30+/m1/s1
InChIKeyFSXHNOGVWGLYHO-OZKLQNFDSA-N
MW655.79 g/mol
LogP7.25
Rot. Bonds14

About (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 22941770) has the molecular formula C32H47F6NO4S and a molecular weight of 655.79 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID22941770
Molecular FormulaC32H47F6NO4S
Molecular Weight655.79 g/mol
Exact Mass655.31
IUPAC Name(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)c(F)cc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H47F6NO4S/c1-30-13-11-23-24-20-26(33)27(40)19-22(24)18-21(29(23)25(30)9-10-28(30)41)8-4-3-5-14-39(2)15-7-17-44(42,43)16-6-12-31(34,35)32(36,37)38/h19-21,23,25,28-29,40-41H,3-18H2,1-2H3/t21-,23-,25+,28+,29-,30+/m1/s1
InChIKeyFSXHNOGVWGLYHO-OZKLQNFDSA-N
XLogP7.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(7R,8R,9S,13S,14S,17S)-2-fluoro-13,17-dimethyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 20683860
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[methyl-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]amino]pentyl]-3-(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 20683882
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonimidoyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 176964388
9-[(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]-N-(4,4,5,5,5-pentafluoropentyl)nonane-1-sulfonamide
CID 87850956
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7R,8S,9S,13S,14S,17S)-1-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87690575
(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
CID 131878993
CID 131878993
2-(dimethylamino)-2-[(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]acetic acid
CID 162348870
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 22941770) is (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@@H]1Cc2cc(O)c(F)cc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FSXHNOGVWGLYHO-OZKLQNFDSA-N. The full InChI is InChI=1S/C32H47F6NO4S/c1-30-13-11-23-24-20-26(33)27(40)19-22(24)18-21(29(23)25(30)9-10-28(30)41)8-4-3-5-14-39(2)15-7-17-44(42,43)16-6-12-31(34,35)32(36,37)38/h19-21,23,25,28-29,40-41H,3-18H2,1-2H3/t21-,23-,25+,28+,29-,30+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 655.79 g/mol, XLogP of 7.25, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 22941770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).