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

C31H43F3N2O4S — CID 90073076

IUPAC(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H43F3N2O4S/c1-28-12-13-30(38,19-22(28)6-7-24-25-8-9-27(37)29(25,2)11-10-26(24)28)20-35-14-16-36(17-15-35)41(39,40)23-5-3-4-21(18-23)31(32,33)34/h3-5,18,22,24-26,38H,6-17,19-20H2,1-2H3/t22?,24-,25-,26+,28-,29-,30?/m0/s1
InChIKeyDAFZNWOVLLXIBI-JWLTVIFYSA-N
MW596.76 g/mol
LogP5.35
Rot. Bonds4

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

(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 90073076) has the molecular formula C31H43F3N2O4S and a molecular weight of 596.76 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID90073076
Molecular FormulaC31H43F3N2O4S
Molecular Weight596.76 g/mol
Exact Mass596.29
IUPAC Name(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(O)(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C31H43F3N2O4S/c1-28-12-13-30(38,19-22(28)6-7-24-25-8-9-27(37)29(25,2)11-10-26(24)28)20-35-14-16-36(17-15-35)41(39,40)23-5-3-4-21(18-23)31(32,33)34/h3-5,18,22,24-26,38H,6-17,19-20H2,1-2H3/t22?,24-,25-,26+,28-,29-,30?/m0/s1
InChIKeyDAFZNWOVLLXIBI-JWLTVIFYSA-N
XLogP5.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 90073076) is (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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@]12CCC(O)(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 DAFZNWOVLLXIBI-JWLTVIFYSA-N. The full InChI is InChI=1S/C31H43F3N2O4S/c1-28-12-13-30(38,19-22(28)6-7-24-25-8-9-27(37)29(25,2)11-10-26(24)28)20-35-14-16-36(17-15-35)41(39,40)23-5-3-4-21(18-23)31(32,33)34/h3-5,18,22,24-26,38H,6-17,19-20H2,1-2H3/t22?,24-,25-,26+,28-,29-,30?/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 596.76 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-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 90073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).