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

C33H52F3NO2 — CID 71000205

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

(11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 71000205) has the molecular formula C33H52F3NO2 and a molecular weight of 551.78 g/mol. Its IUPAC name is (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 71000205
• Molecular Formula: C33H52F3NO2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.40
• IUPAC Name: (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CN(CCCCCCCC(F)F)CCCCCC1Cc2cc(O)ccc2C2C1C1CC[C@](C)(O)[C@@]1(C)C[C@@H]2F
• InChI: InChI=1S/C33H52F3NO2/c1-32-22-28(34)31-26-15-14-25(38)21-24(26)20-23(30(31)27(32)16-17-33(32,2)39)12-8-7-11-19-37(3)18-10-6-4-5-9-13-29(35)36/h14-15,21,23,27-31,38-39H,4-13,16-20,22H2,1-3H3/t23?,27?,28-,30?,31?,32-,33-/m0/s1
• InChIKey: BDEXFCHOIGXCRO-VNRDEYEMSA-N
• XLogP: 8.27
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 71000205) is (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-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 (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCCC(F)F)CCCCCC1Cc2cc(O)ccc2C2C1C1CC[C@](C)(O)[C@@]1(C)C[C@@H]2F.

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

The InChIKey is BDEXFCHOIGXCRO-VNRDEYEMSA-N. The full InChI is InChI=1S/C33H52F3NO2/c1-32-22-28(34)31-26-15-14-25(38)21-24(26)20-23(30(31)27(32)16-17-33(32,2)39)12-8-7-11-19-37(3)18-10-6-4-5-9-13-29(35)36/h14-15,21,23,27-31,38-39H,4-13,16-20,22H2,1-3H3/t23?,27?,28-,30?,31?,32-,33-/m0/s1.

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

(11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 551.78 g/mol, XLogP of 8.27, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,13S,17S)-7-[5-[8,8-difluorooctyl(methyl)amino]pentyl]-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 71000205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).