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

C33H53F2NO2 — CID 70997530

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

(11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70997530) has the molecular formula C33H53F2NO2 and a molecular weight of 533.79 g/mol. Its IUPAC name is (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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: (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 70997530
• Molecular Formula: C33H53F2NO2
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.40
• IUPAC Name: (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CN(CCCCCCCCF)CCCCCC1Cc2cc(O)ccc2C2C1C1CC[C@](C)(O)[C@@]1(C)C[C@@H]2F
• InChI: InChI=1S/C33H53F2NO2/c1-32-23-29(35)31-27-15-14-26(37)22-25(27)21-24(30(31)28(32)16-17-33(32,2)38)13-9-8-12-20-36(3)19-11-7-5-4-6-10-18-34/h14-15,22,24,28-31,37-38H,4-13,16-21,23H2,1-3H3/t24?,28?,29-,30?,31?,32-,33-/m0/s1
• InChIKey: YNPXQIMEAKXHGU-NGVGMNFRSA-N
• XLogP: 7.98
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	7.98
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)-11-fluoro-7-[5-[8-fluorooctyl(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 (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 70997530) is (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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 (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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 (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(methyl)amino]pentyl]-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCCCF)CCCCCC1Cc2cc(O)ccc2C2C1C1CC[C@](C)(O)[C@@]1(C)C[C@@H]2F.

What is the InChIKey of (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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 YNPXQIMEAKXHGU-NGVGMNFRSA-N. The full InChI is InChI=1S/C33H53F2NO2/c1-32-23-29(35)31-27-15-14-26(37)22-25(27)21-24(30(31)28(32)16-17-33(32,2)38)13-9-8-12-20-36(3)19-11-7-5-4-6-10-18-34/h14-15,22,24,28-31,37-38H,4-13,16-21,23H2,1-3H3/t24?,28?,29-,30?,31?,32-,33-/m0/s1.

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

(11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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 533.79 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,13S,17S)-11-fluoro-7-[5-[8-fluorooctyl(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 70997530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).