(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol

C29H36BrF3O2 — CID 71243315

IUPAC(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCC5)C[C@]4(O)CCC3C1CC[C@@]2(O)C(F)(F)F
InChIInChI=1S/C29H36BrF3O2/c1-25-16-21(18-4-6-19(30)7-5-18)24-20(22(25)10-15-28(25,35)29(31,32)33)8-14-27(34)17-26(11-2-3-12-26)13-9-23(24)27/h4-7,20-22,34-35H,2-3,8-17H2,1H3/t20?,21-,22?,25+,27-,28+/m1/s1
InChIKeyGNZFGSKCWMUREC-DEMZEERNSA-N
MW553.50 g/mol
LogP7.83
Rot. Bonds1

About (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol

(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol (PubChem CID 71243315) has the molecular formula C29H36BrF3O2 and a molecular weight of 553.50 g/mol. Its IUPAC name is (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol.

Molecular Properties

Compound Name(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol
PubChem CID71243315
Molecular FormulaC29H36BrF3O2
Molecular Weight553.50 g/mol
Exact Mass552.19
IUPAC Name(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCC5)C[C@]4(O)CCC3C1CC[C@@]2(O)C(F)(F)F
InChIInChI=1S/C29H36BrF3O2/c1-25-16-21(18-4-6-19(30)7-5-18)24-20(22(25)10-15-28(25,35)29(31,32)33)8-14-27(34)17-26(11-2-3-12-26)13-9-23(24)27/h4-7,20-22,34-35H,2-3,8-17H2,1H3/t20?,21-,22?,25+,27-,28+/m1/s1
InChIKeyGNZFGSKCWMUREC-DEMZEERNSA-N
XLogP7.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol?
The IUPAC name of (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol (CID 71243315) is (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol.
What is the SMILES notation for (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol?
The canonical SMILES for (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol is C[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC5(CCCC5)C[C@]4(O)CCC3C1CC[C@@]2(O)C(F)(F)F.
What is the InChIKey of (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol?
The InChIKey is GNZFGSKCWMUREC-DEMZEERNSA-N. The full InChI is InChI=1S/C29H36BrF3O2/c1-25-16-21(18-4-6-19(30)7-5-18)24-20(22(25)10-15-28(25,35)29(31,32)33)8-14-27(34)17-26(11-2-3-12-26)13-9-23(24)27/h4-7,20-22,34-35H,2-3,8-17H2,1H3/t20?,21-,22?,25+,27-,28+/m1/s1.
What are the key properties of (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol?
(5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol has a molecular weight of 553.50 g/mol, XLogP of 7.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,13S,17S)-11-(4-bromophenyl)-13-methyl-17-(trifluoromethyl)spiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,1'-cyclopentane]-5,17-diol is sourced from PubChem (CID 71243315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).