(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione

C29H36F3NO3 — CID 56678581

IUPAC(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
SMILESC[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1cccc(C(F)(F)F)c1)C(=O)O3
InChIInChI=1S/C29H36F3NO3/c1-26-12-13-28(17-33(25(35)36-28)16-18-4-3-5-19(14-18)29(30,31)32)15-20(26)6-7-21-22-8-9-24(34)27(22,2)11-10-23(21)26/h3-5,14,20-23H,6-13,15-17H2,1-2H3/t20-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyVBZUNPIRLCCSMU-CQCGCBFOSA-N
MW503.61 g/mol
LogP7.01
Rot. Bonds2

About (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione

(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione (PubChem CID 56678581) has the molecular formula C29H36F3NO3 and a molecular weight of 503.61 g/mol. Its IUPAC name is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione.

Molecular Properties

Compound Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
PubChem CID56678581
Molecular FormulaC29H36F3NO3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
SMILESC[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1cccc(C(F)(F)F)c1)C(=O)O3
InChIInChI=1S/C29H36F3NO3/c1-26-12-13-28(17-33(25(35)36-28)16-18-4-3-5-19(14-18)29(30,31)32)15-20(26)6-7-21-22-8-9-24(34)27(22,2)11-10-23(21)26/h3-5,14,20-23H,6-13,15-17H2,1-2H3/t20-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyVBZUNPIRLCCSMU-CQCGCBFOSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The IUPAC name of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione (CID 56678581) is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione.
What is the SMILES notation for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The canonical SMILES for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione is C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1cccc(C(F)(F)F)c1)C(=O)O3.
What is the InChIKey of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
The InChIKey is VBZUNPIRLCCSMU-CQCGCBFOSA-N. The full InChI is InChI=1S/C29H36F3NO3/c1-26-12-13-28(17-33(25(35)36-28)16-18-4-3-5-19(14-18)29(30,31)32)15-20(26)6-7-21-22-8-9-24(34)27(22,2)11-10-23(21)26/h3-5,14,20-23H,6-13,15-17H2,1-2H3/t20-,21-,22-,23-,26-,27-,28+/m0/s1.
What are the key properties of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione?
(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione has a molecular weight of 503.61 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione is sourced from PubChem (CID 56678581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).