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

C30H38F3NO3 — CID 122186309

IUPAC(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-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(Cc1ccccc1C(F)(F)F)CC(=O)O3
InChIInChI=1S/C30H38F3NO3/c1-27-13-14-29(15-20(27)7-8-21-23-9-10-25(35)28(23,2)12-11-24(21)27)18-34(17-26(36)37-29)16-19-5-3-4-6-22(19)30(31,32)33/h3-6,20-21,23-24H,7-18H2,1-2H3/t20-,21-,23-,24-,27-,28-,29+/m0/s1
InChIKeyRAWAKACDBIFEER-IKFJKWGQSA-N
MW517.63 g/mol
LogP6.41
Rot. Bonds2

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

(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione (PubChem CID 122186309) has the molecular formula C30H38F3NO3 and a molecular weight of 517.63 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
PubChem CID122186309
Molecular FormulaC30H38F3NO3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-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(Cc1ccccc1C(F)(F)F)CC(=O)O3
InChIInChI=1S/C30H38F3NO3/c1-27-13-14-29(15-20(27)7-8-21-23-9-10-25(35)28(23,2)12-11-24(21)27)18-34(17-26(36)37-29)16-19-5-3-4-6-22(19)30(31,32)33/h3-6,20-21,23-24H,7-18H2,1-2H3/t20-,21-,23-,24-,27-,28-,29+/m0/s1
InChIKeyRAWAKACDBIFEER-IKFJKWGQSA-N
XLogP6.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione (CID 122186309) is (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-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(Cc1ccccc1C(F)(F)F)CC(=O)O3.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The InChIKey is RAWAKACDBIFEER-IKFJKWGQSA-N. The full InChI is InChI=1S/C30H38F3NO3/c1-27-13-14-29(15-20(27)7-8-21-23-9-10-25(35)28(23,2)12-11-24(21)27)18-34(17-26(36)37-29)16-19-5-3-4-6-22(19)30(31,32)33/h3-6,20-21,23-24H,7-18H2,1-2H3/t20-,21-,23-,24-,27-,28-,29+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione has a molecular weight of 517.63 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione is sourced from PubChem (CID 122186309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).