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

C32H43F3N2O3 — CID 56668475

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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(C(=O)c4cccc(C(F)(F)F)c4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43F3N2O3/c1-29-12-13-31(40,19-23(29)6-7-24-25-8-9-27(38)30(25,2)11-10-26(24)29)20-36-14-16-37(17-15-36)28(39)21-4-3-5-22(18-21)32(33,34)35/h3-5,18,23-26,40H,6-17,19-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyBUTTWWYFNFRLHD-FGPHBKPNSA-N
MW560.70 g/mol
LogP5.81
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 56668475) has the molecular formula C32H43F3N2O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56668475
Molecular FormulaC32H43F3N2O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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(C(=O)c4cccc(C(F)(F)F)c4)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C32H43F3N2O3/c1-29-12-13-31(40,19-23(29)6-7-24-25-8-9-27(38)30(25,2)11-10-26(24)29)20-36-14-16-37(17-15-36)28(39)21-4-3-5-22(18-21)32(33,34)35/h3-5,18,23-26,40H,6-17,19-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyBUTTWWYFNFRLHD-FGPHBKPNSA-N
XLogP5.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56668475) is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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(C(=O)c4cccc(C(F)(F)F)c4)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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BUTTWWYFNFRLHD-FGPHBKPNSA-N. The full InChI is InChI=1S/C32H43F3N2O3/c1-29-12-13-31(40,19-23(29)6-7-24-25-8-9-27(38)30(25,2)11-10-26(24)29)20-36-14-16-37(17-15-36)28(39)21-4-3-5-22(18-21)32(33,34)35/h3-5,18,23-26,40H,6-17,19-20H2,1-2H3/t23-,24-,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 560.70 g/mol, XLogP of 5.81, 3 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-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56668475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).