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

C34H49F3N2O4S — CID 155544653

IUPAC(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESCC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]23CO3)C1
InChIInChI=1S/C34H49F3N2O4S/c1-22-19-39(44(41,42)29-8-6-5-7-28(29)34(35,36)37)23(2)18-38(22)20-32(40)16-15-30(3)24(17-32)9-10-25-26(30)11-13-31(4)27(25)12-14-33(31)21-43-33/h5-8,22-27,40H,9-21H2,1-4H3/t22?,23?,24-,25+,26-,27-,30-,31-,32+,33+/m0/s1
InChIKeyXIVQXWZOFRSAEY-HKEVAETASA-N
MW638.84 g/mol
LogP6.33
Rot. Bonds4

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

(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (PubChem CID 155544653) has the molecular formula C34H49F3N2O4S and a molecular weight of 638.84 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
PubChem CID155544653
Molecular FormulaC34H49F3N2O4S
Molecular Weight638.84 g/mol
Exact Mass638.34
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
SMILESCC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]23CO3)C1
InChIInChI=1S/C34H49F3N2O4S/c1-22-19-39(44(41,42)29-8-6-5-7-28(29)34(35,36)37)23(2)18-38(22)20-32(40)16-15-30(3)24(17-32)9-10-25-26(30)11-13-31(4)27(25)12-14-33(31)21-43-33/h5-8,22-27,40H,9-21H2,1-4H3/t22?,23?,24-,25+,26-,27-,30-,31-,32+,33+/m0/s1
InChIKeyXIVQXWZOFRSAEY-HKEVAETASA-N
XLogP6.33
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol (CID 155544653) is (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]23CO3)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
The InChIKey is XIVQXWZOFRSAEY-HKEVAETASA-N. The full InChI is InChI=1S/C34H49F3N2O4S/c1-22-19-39(44(41,42)29-8-6-5-7-28(29)34(35,36)37)23(2)18-38(22)20-32(40)16-15-30(3)24(17-32)9-10-25-26(30)11-13-31(4)27(25)12-14-33(31)21-43-33/h5-8,22-27,40H,9-21H2,1-4H3/t22?,23?,24-,25+,26-,27-,30-,31-,32+,33+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol has a molecular weight of 638.84 g/mol, XLogP of 6.33, 4 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,17S)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol is sourced from PubChem (CID 155544653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).