(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C34H49F8NO2 — CID 87690681

IUPAC(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12
InChIInChI=1S/C34H49F8NO2/c1-30-15-12-25-28(26(30)13-16-31(30,2)45)22(19-23-20-24(44)21-27(35)29(23)25)11-7-6-10-18-43(3)17-9-5-4-8-14-32(36,37)33(38,39)34(40,41)42/h20-22,25-26,28,44-45H,4-19H2,1-3H3/t22-,25+,26+,28-,30+,31-/m1/s1
InChIKeyNYCHWMWQCVDKIN-ATTPRNHCSA-N
MW655.75 g/mol
LogP9.64
Rot. Bonds14

About (7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87690681) has the molecular formula C34H49F8NO2 and a molecular weight of 655.75 g/mol. Its IUPAC name is (7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID87690681
Molecular FormulaC34H49F8NO2
Molecular Weight655.75 g/mol
Exact Mass655.36
IUPAC Name(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12
InChIInChI=1S/C34H49F8NO2/c1-30-15-12-25-28(26(30)13-16-31(30,2)45)22(19-23-20-24(44)21-27(35)29(23)25)11-7-6-10-18-43(3)17-9-5-4-8-14-32(36,37)33(38,39)34(40,41)42/h20-22,25-26,28,44-45H,4-19H2,1-3H3/t22-,25+,26+,28-,30+,31-/m1/s1
InChIKeyNYCHWMWQCVDKIN-ATTPRNHCSA-N
XLogP9.64
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 59.64
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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 87690681) is (7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-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)F)CCCCC[C@@H]1Cc2cc(O)cc(F)c2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12.
What is the InChIKey of (7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NYCHWMWQCVDKIN-ATTPRNHCSA-N. The full InChI is InChI=1S/C34H49F8NO2/c1-30-15-12-25-28(26(30)13-16-31(30,2)45)22(19-23-20-24(44)21-27(35)29(23)25)11-7-6-10-18-43(3)17-9-5-4-8-14-32(36,37)33(38,39)34(40,41)42/h20-22,25-26,28,44-45H,4-19H2,1-3H3/t22-,25+,26+,28-,30+,31-/m1/s1.
What are the key properties of (7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(7R,8S,9S,13S,14S,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 655.75 g/mol, XLogP of 9.64, 14 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,17R)-1-fluoro-7-[5-[7,7,8,8,9,9,9-heptafluorononyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87690681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).