(3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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

C33H44F6N2O2 — CID 56675363

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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@]12CC[C@](O)(CN3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H44F6N2O2/c1-29-11-12-31(43,18-23(29)5-6-24-25-7-8-28(42)30(25,2)10-9-26(24)29)20-41-15-13-40(14-16-41)19-21-3-4-22(32(34,35)36)17-27(21)33(37,38)39/h3-4,17,23-26,43H,5-16,18-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyMHJARVITZIZBSY-FGPHBKPNSA-N
MW614.72 g/mol
LogP7.18
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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 56675363) has the molecular formula C33H44F6N2O2 and a molecular weight of 614.72 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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 CID56675363
Molecular FormulaC33H44F6N2O2
Molecular Weight614.72 g/mol
Exact Mass614.33
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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@]12CC[C@](O)(CN3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C33H44F6N2O2/c1-29-11-12-31(43,18-23(29)5-6-24-25-7-8-28(42)30(25,2)10-9-26(24)29)20-41-15-13-40(14-16-41)19-21-3-4-22(32(34,35)36)17-27(21)33(37,38)39/h3-4,17,23-26,43H,5-16,18-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyMHJARVITZIZBSY-FGPHBKPNSA-N
XLogP7.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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 56675363) is (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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@]12CC[C@](O)(CN3CCN(Cc4ccc(C(F)(F)F)cc4C(F)(F)F)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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 MHJARVITZIZBSY-FGPHBKPNSA-N. The full InChI is InChI=1S/C33H44F6N2O2/c1-29-11-12-31(43,18-23(29)5-6-24-25-7-8-28(42)30(25,2)10-9-26(24)29)20-41-15-13-40(14-16-41)19-21-3-4-22(32(34,35)36)17-27(21)33(37,38)39/h3-4,17,23-26,43H,5-16,18-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[4-[[2,4-bis(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-[[4-[[2,4-bis(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 614.72 g/mol, XLogP of 7.18, 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-[[4-[[2,4-bis(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 56675363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).