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

C34H51F6NO2 — CID 88536650

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

(8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 88536650) has the molecular formula C34H51F6NO2 and a molecular weight of 619.78 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]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)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 88536650
• Molecular Formula: C34H51F6NO2
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.38
• IUPAC Name: (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CN(CCCCCCCC(F)(F)C(F)(F)F)CCCCCC1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@](C)(O)[C@@]1(C)C[C@@H]2F
• InChI: InChI=1S/C34H51F6NO2/c1-31-22-28(35)30-26-14-13-25(42)21-24(26)20-23(29(30)27(31)15-17-32(31,2)43)12-8-7-11-19-41(3)18-10-6-4-5-9-16-33(36,37)34(38,39)40/h13-14,21,23,27-30,42-43H,4-12,15-20,22H2,1-3H3/t23?,27-,28-,29-,30-,31-,32+/m0/s1
• InChIKey: YBFRQQLKUMGCDC-WWKXHGMHSA-N
• XLogP: 9.20
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	9.20
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]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)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 88536650) is (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]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)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]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)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCCC(F)(F)C(F)(F)F)CCCCCC1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@](C)(O)[C@@]1(C)C[C@@H]2F.

What is the InChIKey of (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is YBFRQQLKUMGCDC-WWKXHGMHSA-N. The full InChI is InChI=1S/C34H51F6NO2/c1-31-22-28(35)30-26-14-13-25(42)21-24(26)20-23(29(30)27(31)15-17-32(31,2)43)12-8-7-11-19-41(3)18-10-6-4-5-9-16-33(36,37)34(38,39)40/h13-14,21,23,27-30,42-43H,4-12,15-20,22H2,1-3H3/t23?,27-,28-,29-,30-,31-,32+/m0/s1.

What are the key properties of (8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8S,9S,11S,13S,14S,17R)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 619.78 g/mol, XLogP of 9.20, 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)-11-fluoro-13,17-dimethyl-7-[5-[methyl(8,8,9,9,9-pentafluorononyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 88536650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).