(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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

C30H35F6NO3 — CID 56661532

IUPAC(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O3
InChIInChI=1S/C30H35F6NO3/c1-26-9-10-28(14-18(26)3-4-21-22-5-6-24(38)27(22,2)8-7-23(21)26)16-37(25(39)40-28)15-17-11-19(29(31,32)33)13-20(12-17)30(34,35)36/h11-13,18,21-23H,3-10,14-16H2,1-2H3/t18-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyUJYFRTRKPYOAAR-FLIFGNKVSA-N
MW571.60 g/mol
LogP8.03
Rot. Bonds2

About (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 56661532) has the molecular formula C30H35F6NO3 and a molecular weight of 571.60 g/mol. Its IUPAC name is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 CID56661532
Molecular FormulaC30H35F6NO3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O3
InChIInChI=1S/C30H35F6NO3/c1-26-9-10-28(14-18(26)3-4-21-22-5-6-24(38)27(22,2)8-7-23(21)26)16-37(25(39)40-28)15-17-11-19(29(31,32)33)13-20(12-17)30(34,35)36/h11-13,18,21-23H,3-10,14-16H2,1-2H3/t18-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyUJYFRTRKPYOAAR-FLIFGNKVSA-N
XLogP8.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 56661532) is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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(Cc1cc(C(F)(F)F)cc(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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 UJYFRTRKPYOAAR-FLIFGNKVSA-N. The full InChI is InChI=1S/C30H35F6NO3/c1-26-9-10-28(14-18(26)3-4-21-22-5-6-24(38)27(22,2)8-7-23(21)26)16-37(25(39)40-28)15-17-11-19(29(31,32)33)13-20(12-17)30(34,35)36/h11-13,18,21-23H,3-10,14-16H2,1-2H3/t18-,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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 571.60 g/mol, XLogP of 8.03, 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)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10',13'-dimethylspiro[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 56661532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).