[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate

C35H39F3O5S — CID 87693748

IUPAC[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(CC[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1
InChIInChI=1S/C35H39F3O5S/c1-22-3-8-27(9-4-22)44(41,42)43-21-23-5-12-31(35(36,37)38)25(19-23)13-17-34(40)18-15-32-30-10-6-24-20-26(39)7-11-28(24)29(30)14-16-33(32,34)2/h3-5,7-9,11-12,19-20,29-30,32,39-40H,6,10,13-18,21H2,1-2H3/t29?,30?,32?,33-,34-/m0/s1
InChIKeyOHVTWTKFMFXDMO-MWRDLPDBSA-N
MW628.75 g/mol
LogP7.84
Rot. Bonds7

About [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate

[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 87693748) has the molecular formula C35H39F3O5S and a molecular weight of 628.75 g/mol. Its IUPAC name is [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID87693748
Molecular FormulaC35H39F3O5S
Molecular Weight628.75 g/mol
Exact Mass628.25
IUPAC Name[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(CC[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1
InChIInChI=1S/C35H39F3O5S/c1-22-3-8-27(9-4-22)44(41,42)43-21-23-5-12-31(35(36,37)38)25(19-23)13-17-34(40)18-15-32-30-10-6-24-20-26(39)7-11-28(24)29(30)14-16-33(32,34)2/h3-5,7-9,11-12,19-20,29-30,32,39-40H,6,10,13-18,21H2,1-2H3/t29?,30?,32?,33-,34-/m0/s1
InChIKeyOHVTWTKFMFXDMO-MWRDLPDBSA-N
XLogP7.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate 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 [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate (CID 87693748) is [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(CC[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1.
What is the InChIKey of [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is OHVTWTKFMFXDMO-MWRDLPDBSA-N. The full InChI is InChI=1S/C35H39F3O5S/c1-22-3-8-27(9-4-22)44(41,42)43-21-23-5-12-31(35(36,37)38)25(19-23)13-17-34(40)18-15-32-30-10-6-24-20-26(39)7-11-28(24)29(30)14-16-33(32,34)2/h3-5,7-9,11-12,19-20,29-30,32,39-40H,6,10,13-18,21H2,1-2H3/t29?,30?,32?,33-,34-/m0/s1.
What are the key properties of [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
[3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 628.75 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87693748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).