(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C41H65F6NO2 — CID 42621635

IUPAC(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCC(CCCCCN(C)CCCCCCCC(F)(F)C(F)(F)F)CCCCC1Cc2cc(O)ccc2C2C1C1CC[C@H](O)C1C[C@@H]2F
InChIInChI=1S/C41H65F6NO2/c1-3-4-15-29(16-9-8-14-25-48(2)24-13-7-5-6-12-23-40(43,44)41(45,46)47)17-10-11-18-30-26-31-27-32(49)19-20-33(31)39-36(42)28-35-34(38(30)39)21-22-37(35)50/h19-20,27,29-30,34-39,49-50H,3-18,21-26,28H2,1-2H3/t29?,30?,34?,35?,36-,37-,38?,39?/m0/s1
InChIKeyKTOFVLSHMNIRNW-SZMJTOEFSA-N
MW717.96 g/mol
LogP11.79
Rot. Bonds22

About (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 42621635) has the molecular formula C41H65F6NO2 and a molecular weight of 717.96 g/mol. Its IUPAC name is (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID42621635
Molecular FormulaC41H65F6NO2
Molecular Weight717.96 g/mol
Exact Mass717.49
IUPAC Name(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCC(CCCCCN(C)CCCCCCCC(F)(F)C(F)(F)F)CCCCC1Cc2cc(O)ccc2C2C1C1CC[C@H](O)C1C[C@@H]2F
InChIInChI=1S/C41H65F6NO2/c1-3-4-15-29(16-9-8-14-25-48(2)24-13-7-5-6-12-23-40(43,44)41(45,46)47)17-10-11-18-30-26-31-27-32(49)19-20-33(31)39-36(42)28-35-34(38(30)39)21-22-37(35)50/h19-20,27,29-30,34-39,49-50H,3-18,21-26,28H2,1-2H3/t29?,30?,34?,35?,36-,37-,38?,39?/m0/s1
InChIKeyKTOFVLSHMNIRNW-SZMJTOEFSA-N
XLogP11.79
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.96
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 42621635) is (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCCCC(CCCCCN(C)CCCCCCCC(F)(F)C(F)(F)F)CCCCC1Cc2cc(O)ccc2C2C1C1CC[C@H](O)C1C[C@@H]2F.
What is the InChIKey of (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KTOFVLSHMNIRNW-SZMJTOEFSA-N. The full InChI is InChI=1S/C41H65F6NO2/c1-3-4-15-29(16-9-8-14-25-48(2)24-13-7-5-6-12-23-40(43,44)41(45,46)47)17-10-11-18-30-26-31-27-32(49)19-20-33(31)39-36(42)28-35-34(38(30)39)21-22-37(35)50/h19-20,27,29-30,34-39,49-50H,3-18,21-26,28H2,1-2H3/t29?,30?,34?,35?,36-,37-,38?,39?/m0/s1.
What are the key properties of (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 717.96 g/mol, XLogP of 11.79, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17S)-7-[5-butyl-10-[methyl(8,8,9,9,9-pentafluorononyl)amino]decyl]-11-fluoro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 42621635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).