(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol

C27H37F3O3 — CID 59713413

IUPAC(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C[C@@]12CCc3cc(O)ccc3C1[C@@H](CCCCC(O)C(F)(F)F)C[C@@]1(C)C2CC[C@]1(C)O
InChIInChI=1S/C27H37F3O3/c1-4-26-14-11-17-15-19(31)9-10-20(17)23(26)18(7-5-6-8-22(32)27(28,29)30)16-24(2)21(26)12-13-25(24,3)33/h4,9-10,15,18,21-23,31-33H,1,5-8,11-14,16H2,2-3H3/t18-,21?,22?,23?,24-,25-,26-/m0/s1
InChIKeyUFNCJDFDAUMMGA-WXWDGHNUSA-N
MW466.58 g/mol
LogP6.27
Rot. Bonds6

About (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 59713413) has the molecular formula C27H37F3O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID59713413
Molecular FormulaC27H37F3O3
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC=C[C@@]12CCc3cc(O)ccc3C1[C@@H](CCCCC(O)C(F)(F)F)C[C@@]1(C)C2CC[C@]1(C)O
InChIInChI=1S/C27H37F3O3/c1-4-26-14-11-17-15-19(31)9-10-20(17)23(26)18(7-5-6-8-22(32)27(28,29)30)16-24(2)21(26)12-13-25(24,3)33/h4,9-10,15,18,21-23,31-33H,1,5-8,11-14,16H2,2-3H3/t18-,21?,22?,23?,24-,25-,26-/m0/s1
InChIKeyUFNCJDFDAUMMGA-WXWDGHNUSA-N
XLogP6.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 59713413) is (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol is C=C[C@@]12CCc3cc(O)ccc3C1[C@@H](CCCCC(O)C(F)(F)F)C[C@@]1(C)C2CC[C@]1(C)O.
What is the InChIKey of (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UFNCJDFDAUMMGA-WXWDGHNUSA-N. The full InChI is InChI=1S/C27H37F3O3/c1-4-26-14-11-17-15-19(31)9-10-20(17)23(26)18(7-5-6-8-22(32)27(28,29)30)16-24(2)21(26)12-13-25(24,3)33/h4,9-10,15,18,21-23,31-33H,1,5-8,11-14,16H2,2-3H3/t18-,21?,22?,23?,24-,25-,26-/m0/s1.
What are the key properties of (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 466.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,13S,17S)-8-ethenyl-13,17-dimethyl-11-(6,6,6-trifluoro-5-hydroxyhexyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 59713413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).