(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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 56675259

IUPAC(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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]4[C@@H]2CC[C@]5([C@H]4CCC5=O)C)CN(C(=O)O3)CC6=CC=C(C=C6)C(F)(F)F
InChIInChI=1S/C29H36F3NO3/c1-26-13-14-28(17-33(25(35)36-28)16-18-3-5-19(6-4-18)29(30,31)32)15-20(26)7-8-21-22-9-10-24(34)27(22,2)12-11-23(21)26/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyKGRBGVBXGCJQMS-CQCGCBFOSA-N
MW503.60 g/mol
LogP6.20
Rot. Bonds2

About (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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-[[4-(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 56675259) has the molecular formula C29H36F3NO3 and a molecular weight of 503.60 g/mol. Its IUPAC name is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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-[[4-(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 CID56675259
Molecular FormulaC29H36F3NO3
Molecular Weight503.60 g/mol
Exact Mass503.26
IUPAC Name(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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]4[C@@H]2CC[C@]5([C@H]4CCC5=O)C)CN(C(=O)O3)CC6=CC=C(C=C6)C(F)(F)F
InChIInChI=1S/C29H36F3NO3/c1-26-13-14-28(17-33(25(35)36-28)16-18-3-5-19(6-4-18)29(30,31)32)15-20(26)7-8-21-22-9-10-24(34)27(22,2)12-11-23(21)26/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKeyKGRBGVBXGCJQMS-CQCGCBFOSA-N
XLogP6.20
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity914

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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-[[4-(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-[[4-(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 56675259) is (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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-[[4-(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-[[4-(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]4[C@@H]2CC[C@]5([C@H]4CCC5=O)C)CN(C(=O)O3)CC6=CC=C(C=C6)C(F)(F)F.
What is the InChIKey of (5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-[[4-(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 KGRBGVBXGCJQMS-CQCGCBFOSA-N. The full InChI is InChI=1S/C29H36F3NO3/c1-26-13-14-28(17-33(25(35)36-28)16-18-3-5-19(6-4-18)29(30,31)32)15-20(26)7-8-21-22-9-10-24(34)27(22,2)12-11-23(21)26/h3-6,20-23H,7-17H2,1-2H3/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-[[4-(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-[[4-(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 503.60 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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-[[4-(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 56675259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).