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

C36H51Cl2F5INO2 — CID 161453535

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

(8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 161453535) has the molecular formula C36H51Cl2F5INO2 and a molecular weight of 822.61 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 161453535
• Molecular Formula: C36H51Cl2F5INO2
• Molecular Weight: 822.61 g/mol
• Exact Mass: 821.23
• IUPAC Name: (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12C[C@H](F)[C@@H]3c4cc(Cl)c(O)c(Cl)c4CC(CCCCCN4CCC[C@H]4CCCCCCC(F)(F)C(F)(F)I)[C@H]3[C@@H]1CC[C@@]2(C)O
• InChI: InChI=1S/C36H51Cl2F5INO2/c1-33-21-28(39)30-24-20-27(37)32(46)31(38)25(24)19-22(29(30)26(33)14-16-34(33,2)47)11-6-5-9-17-45-18-10-13-23(45)12-7-3-4-8-15-35(40,41)36(42,43)44/h20,22-23,26,28-30,46-47H,3-19,21H2,1-2H3/t22?,23-,26+,28+,29+,30+,33+,34-/m1/s1
• InChIKey: WAVREBKKYUMPIY-XEQAORORSA-N
• XLogP: 11.51
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.61
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 161453535) is (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)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 (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](F)[C@@H]3c4cc(Cl)c(O)c(Cl)c4CC(CCCCCN4CCC[C@H]4CCCCCCC(F)(F)C(F)(F)I)[C@H]3[C@@H]1CC[C@@]2(C)O.

What is the InChIKey of (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is WAVREBKKYUMPIY-XEQAORORSA-N. The full InChI is InChI=1S/C36H51Cl2F5INO2/c1-33-21-28(39)30-24-20-27(37)32(46)31(38)25(24)19-22(29(30)26(33)14-16-34(33,2)47)11-6-5-9-17-45-18-10-13-23(45)12-7-3-4-8-15-35(40,41)36(42,43)44/h20,22-23,26,28-30,46-47H,3-19,21H2,1-2H3/t22?,23-,26+,28+,29+,30+,33+,34-/m1/s1.

What are the key properties of (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)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 822.61 g/mol, XLogP of 11.51, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,11S,13S,14S,17R)-2,4-dichloro-11-fluoro-13,17-dimethyl-7-[5-[(2R)-2-(7,7,8,8-tetrafluoro-8-iodooctyl)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 161453535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).