11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C35H49F10NO2 — CID 10283599

About 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10283599) has the molecular formula C35H49F10NO2 and a molecular weight of 705.76 g/mol. Its IUPAC name is 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 10283599
• Molecular Formula: C35H49F10NO2
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.36
• IUPAC Name: 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC1Cc2cc(O)ccc2C2C(F)CC3(C)C(CCC3(C)O)C12
• InChI: InChI=1S/C35H49F10NO2/c1-30-21-27(36)29-25-13-12-24(47)20-23(25)19-22(28(29)26(30)14-16-31(30,2)48)11-7-6-10-18-46(3)17-9-5-4-8-15-32(37,38)33(39,40)34(41,42)35(43,44)45/h12-13,20,22,26-29,47-48H,4-11,14-19,21H2,1-3H3
• InChIKey: SCEPFHDPBMEULW-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	10.08
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 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10283599) is 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CN(CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCCCC1Cc2cc(O)ccc2C2C(F)CC3(C)C(CCC3(C)O)C12.

What is the InChIKey of 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is SCEPFHDPBMEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F10NO2/c1-30-21-27(36)29-25-13-12-24(47)20-23(25)19-22(28(29)26(30)14-16-31(30,2)48)11-7-6-10-18-46(3)17-9-5-4-8-15-32(37,38)33(39,40)34(41,42)35(43,44)45/h12-13,20,22,26-29,47-48H,4-11,14-19,21H2,1-3H3.

What are the key properties of 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 705.76 g/mol, XLogP of 10.08, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-fluoro-13,17-dimethyl-7-[5-[methyl(7,7,8,8,9,9,10,10,10-nonafluorodecyl)amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10283599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).