(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C35H46F13NO2 — CID 88996175

IUPAC(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2C(F)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)F)[C@H]12
InChIInChI=1S/C35H46F13NO2/c1-29-20-26(36)28-24-12-11-23(50)19-22(24)18-21(27(28)25(29)13-15-30(29,51)34(43,44)45)10-6-5-9-17-49(2)16-8-4-3-7-14-31(37,38)32(39,40)33(41,42)35(46,47)48/h11-12,19,21,25-28,50-51H,3-10,13-18,20H2,1-2H3/t21-,25+,26?,27+,28+,29+,30+/m1/s1
InChIKeyFUEYZSKDNXBAHH-DQGIRLKLSA-N
MW759.73 g/mol
LogP10.63
Rot. Bonds15

About (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 88996175) has the molecular formula C35H46F13NO2 and a molecular weight of 759.73 g/mol. Its IUPAC name is (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID88996175
Molecular FormulaC35H46F13NO2
Molecular Weight759.73 g/mol
Exact Mass759.33
IUPAC Name(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2C(F)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)F)[C@H]12
InChIInChI=1S/C35H46F13NO2/c1-29-20-26(36)28-24-12-11-23(50)19-22(24)18-21(27(28)25(29)13-15-30(29,51)34(43,44)45)10-6-5-9-17-49(2)16-8-4-3-7-14-31(37,38)32(39,40)33(41,42)35(46,47)48/h11-12,19,21,25-28,50-51H,3-10,13-18,20H2,1-2H3/t21-,25+,26?,27+,28+,29+,30+/m1/s1
InChIKeyFUEYZSKDNXBAHH-DQGIRLKLSA-N
XLogP10.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.73
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 88996175) is (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2C(F)C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)F)[C@H]12.
What is the InChIKey of (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FUEYZSKDNXBAHH-DQGIRLKLSA-N. The full InChI is InChI=1S/C35H46F13NO2/c1-29-20-26(36)28-24-12-11-23(50)19-22(24)18-21(27(28)25(29)13-15-30(29,51)34(43,44)45)10-6-5-9-17-49(2)16-8-4-3-7-14-31(37,38)32(39,40)33(41,42)35(46,47)48/h11-12,19,21,25-28,50-51H,3-10,13-18,20H2,1-2H3/t21-,25+,26?,27+,28+,29+,30+/m1/s1.
What are the key properties of (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 759.73 g/mol, XLogP of 10.63, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,13S,14S,17S)-11-fluoro-13-methyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 88996175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).