(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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

C35H48F6N2O2 — CID 56658103

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)cc2C(F)(F)F)[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/C35H48F6N2O2/c1-21-18-43(22(2)17-42(21)19-23-5-6-24(34(36,37)38)15-29(23)35(39,40)41)20-33(45)14-13-31(3)25(16-33)7-8-26-27-9-10-30(44)32(27,4)12-11-28(26)31/h5-6,15,21-22,25-28,45H,7-14,16-20H2,1-4H3/t21-,22+,25-,26-,27-,28-,31-,32-,33+/m0/s1
InChIKeyIFUMWLOPXCEQDI-ZQGWNMLXSA-N
MW642.77 g/mol
LogP7.96
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 56658103) has the molecular formula C35H48F6N2O2 and a molecular weight of 642.77 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 CID56658103
Molecular FormulaC35H48F6N2O2
Molecular Weight642.77 g/mol
Exact Mass642.36
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)cc2C(F)(F)F)[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/C35H48F6N2O2/c1-21-18-43(22(2)17-42(21)19-23-5-6-24(34(36,37)38)15-29(23)35(39,40)41)20-33(45)14-13-31(3)25(16-33)7-8-26-27-9-10-30(44)32(27,4)12-11-28(26)31/h5-6,15,21-22,25-28,45H,7-14,16-20H2,1-4H3/t21-,22+,25-,26-,27-,28-,31-,32-,33+/m0/s1
InChIKeyIFUMWLOPXCEQDI-ZQGWNMLXSA-N
XLogP7.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 56658103) is (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)cc2C(F)(F)F)[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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 IFUMWLOPXCEQDI-ZQGWNMLXSA-N. The full InChI is InChI=1S/C35H48F6N2O2/c1-21-18-43(22(2)17-42(21)19-23-5-6-24(34(36,37)38)15-29(23)35(39,40)41)20-33(45)14-13-31(3)25(16-33)7-8-26-27-9-10-30(44)32(27,4)12-11-28(26)31/h5-6,15,21-22,25-28,45H,7-14,16-20H2,1-4H3/t21-,22+,25-,26-,27-,28-,31-,32-,33+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-[[(2R,5S)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 642.77 g/mol, XLogP of 7.96, 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)-4-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-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 56658103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).