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

C32H45F3N2O2S — CID 56658100

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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(Cc4cccc(SC(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/C32H45F3N2O2S/c1-29-12-13-31(39,19-23(29)6-7-25-26-8-9-28(38)30(26,2)11-10-27(25)29)21-37-16-14-36(15-17-37)20-22-4-3-5-24(18-22)40-32(33,34)35/h3-5,18,23,25-27,39H,6-17,19-21H2,1-2H3/t23-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyFDCVDNZXWBHRNJ-IBFSNEKNSA-N
MW578.79 g/mol
LogP6.76
Rot. Bonds5

About (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]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 56658100) has the molecular formula C32H45F3N2O2S and a molecular weight of 578.79 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID56658100
Molecular FormulaC32H45F3N2O2S
Molecular Weight578.79 g/mol
Exact Mass578.32
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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(Cc4cccc(SC(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/C32H45F3N2O2S/c1-29-12-13-31(39,19-23(29)6-7-25-26-8-9-28(38)30(26,2)11-10-27(25)29)21-37-16-14-36(15-17-37)20-22-4-3-5-24(18-22)40-32(33,34)35/h3-5,18,23,25-27,39H,6-17,19-21H2,1-2H3/t23-,25-,26-,27-,29-,30-,31+/m0/s1
InChIKeyFDCVDNZXWBHRNJ-IBFSNEKNSA-N
XLogP6.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 56658100) is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]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(Cc4cccc(SC(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-(trifluoromethylsulfanyl)phenyl]methyl]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 FDCVDNZXWBHRNJ-IBFSNEKNSA-N. The full InChI is InChI=1S/C32H45F3N2O2S/c1-29-12-13-31(39,19-23(29)6-7-25-26-8-9-28(38)30(26,2)11-10-27(25)29)21-37-16-14-36(15-17-37)20-22-4-3-5-24(18-22)40-32(33,34)35/h3-5,18,23,25-27,39H,6-17,19-21H2,1-2H3/t23-,25-,26-,27-,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-(trifluoromethylsulfanyl)phenyl]methyl]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-(trifluoromethylsulfanyl)phenyl]methyl]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 578.79 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethylsulfanyl)phenyl]methyl]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 56658100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).