(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C34H49F3N2O2 — CID 56671976

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C34H49F3N2O2/c1-22-19-39(23(2)18-38(22)20-24-5-7-25(8-6-24)34(35,36)37)21-33(41)16-15-31(3)26(17-33)9-10-27-28-11-12-30(40)32(28,4)14-13-29(27)31/h5-8,22-23,26-29,41H,9-21H2,1-4H3/t22-,23+,26-,27-,28-,29-,31-,32-,33+/m0/s1
InChIKeyDWBJTGAJCVILKR-RSQQNEHOSA-N
MW574.77 g/mol
LogP6.94
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 56671976) has the molecular formula C34H49F3N2O2 and a molecular weight of 574.77 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56671976
Molecular FormulaC34H49F3N2O2
Molecular Weight574.77 g/mol
Exact Mass574.37
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C34H49F3N2O2/c1-22-19-39(23(2)18-38(22)20-24-5-7-25(8-6-24)34(35,36)37)21-33(41)16-15-31(3)26(17-33)9-10-27-28-11-12-30(40)32(28,4)14-13-29(27)31/h5-8,22-23,26-29,41H,9-21H2,1-4H3/t22-,23+,26-,27-,28-,29-,31-,32-,33+/m0/s1
InChIKeyDWBJTGAJCVILKR-RSQQNEHOSA-N
XLogP6.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56671976) is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DWBJTGAJCVILKR-RSQQNEHOSA-N. The full InChI is InChI=1S/C34H49F3N2O2/c1-22-19-39(23(2)18-38(22)20-24-5-7-25(8-6-24)34(35,36)37)21-33(41)16-15-31(3)26(17-33)9-10-27-28-11-12-30(40)32(28,4)14-13-29(27)31/h5-8,22-23,26-29,41H,9-21H2,1-4H3/t22-,23+,26-,27-,28-,29-,31-,32-,33+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 574.77 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56671976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).