4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C36H52ClF6NO2 — CID 75288875

IUPAC4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC1(O)CCC2C3C(CCCCCN4CCCC4CCCCCCC(F)(F)C(F)(F)F)Cc4c(ccc(O)c4Cl)C3C(F)CC21C
InChIInChI=1S/C36H52ClF6NO2/c1-33-22-28(38)31-25-14-15-29(45)32(37)26(25)21-23(30(31)27(33)16-18-34(33,2)46)11-6-5-9-19-44-20-10-13-24(44)12-7-3-4-8-17-35(39,40)36(41,42)43/h14-15,23-24,27-28,30-31,45-46H,3-13,16-22H2,1-2H3
InChIKeyZDQVSBKGMWYAHC-UHFFFAOYSA-N
MW680.26 g/mol
LogP10.39
Rot. Bonds13

About 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 75288875) has the molecular formula C36H52ClF6NO2 and a molecular weight of 680.26 g/mol. Its IUPAC name is 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID75288875
Molecular FormulaC36H52ClF6NO2
Molecular Weight680.26 g/mol
Exact Mass679.36
IUPAC Name4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC1(O)CCC2C3C(CCCCCN4CCCC4CCCCCCC(F)(F)C(F)(F)F)Cc4c(ccc(O)c4Cl)C3C(F)CC21C
InChIInChI=1S/C36H52ClF6NO2/c1-33-22-28(38)31-25-14-15-29(45)32(37)26(25)21-23(30(31)27(33)16-18-34(33,2)46)11-6-5-9-19-44-20-10-13-24(44)12-7-3-4-8-17-35(39,40)36(41,42)43/h14-15,23-24,27-28,30-31,45-46H,3-13,16-22H2,1-2H3
InChIKeyZDQVSBKGMWYAHC-UHFFFAOYSA-N
XLogP10.39
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.26
LogP ≤ 510.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 75288875) is 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CC1(O)CCC2C3C(CCCCCN4CCCC4CCCCCCC(F)(F)C(F)(F)F)Cc4c(ccc(O)c4Cl)C3C(F)CC21C.
What is the InChIKey of 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ZDQVSBKGMWYAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52ClF6NO2/c1-33-22-28(38)31-25-14-15-29(45)32(37)26(25)21-23(30(31)27(33)16-18-34(33,2)46)11-6-5-9-19-44-20-10-13-24(44)12-7-3-4-8-17-35(39,40)36(41,42)43/h14-15,23-24,27-28,30-31,45-46H,3-13,16-22H2,1-2H3.
What are the key properties of 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 680.26 g/mol, XLogP of 10.39, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-fluoro-13,17-dimethyl-7-[5-[2-(7,7,8,8,8-pentafluorooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 75288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).