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

C30H36F3NO4 — CID 122186321

IUPAC(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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(C(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChIInChI=1S/C30H36F3NO4/c1-27-13-14-29(15-20(27)7-8-21-22-9-10-24(35)28(22,2)12-11-23(21)27)17-34(16-25(36)38-29)26(37)18-3-5-19(6-4-18)30(31,32)33/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,27-,28-,29+/m0/s1
InChIKeyGGBFQULKEFZTBR-UWIFJTNZSA-N
MW531.62 g/mol
LogP6.05
Rot. Bonds1

About (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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 122186321) has the molecular formula C30H36F3NO4 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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 CID122186321
Molecular FormulaC30H36F3NO4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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(C(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3
InChIInChI=1S/C30H36F3NO4/c1-27-13-14-29(15-20(27)7-8-21-22-9-10-24(35)28(22,2)12-11-23(21)27)17-34(16-25(36)38-29)26(37)18-3-5-19(6-4-18)30(31,32)33/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,27-,28-,29+/m0/s1
InChIKeyGGBFQULKEFZTBR-UWIFJTNZSA-N
XLogP6.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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 122186321) is (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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(C(=O)c1ccc(C(F)(F)F)cc1)CC(=O)O3.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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 GGBFQULKEFZTBR-UWIFJTNZSA-N. The full InChI is InChI=1S/C30H36F3NO4/c1-27-13-14-29(15-20(27)7-8-21-22-9-10-24(35)28(22,2)12-11-23(21)27)17-34(16-25(36)38-29)26(37)18-3-5-19(6-4-18)30(31,32)33/h3-6,20-23H,7-17H2,1-2H3/t20-,21-,22-,23-,27-,28-,29+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]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'-[4-(trifluoromethyl)benzoyl]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 531.62 g/mol, XLogP of 6.05, 1 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'-[4-(trifluoromethyl)benzoyl]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 122186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).