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

C35H37F3O5S — CID 59757733

IUPAC[3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(/C=C/[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1
InChIInChI=1S/C35H37F3O5S/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/h3-5,7-9,11-13,17,19-20,29-30,32,39-40H,6,10,14-16,18,21H2,1-2H3/b17-13+/t29?,30?,32?,33-,34-/m0/s1
InChIKeyFOUOUJMKQXSWMC-PBGCFQSQSA-N
MW626.74 g/mol
LogP7.93
Rot. Bonds6

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

[3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 59757733) has the molecular formula C35H37F3O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID59757733
Molecular FormulaC35H37F3O5S
Molecular Weight626.74 g/mol
Exact Mass626.23
IUPAC Name[3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(/C=C/[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1
InChIInChI=1S/C35H37F3O5S/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/h3-5,7-9,11-13,17,19-20,29-30,32,39-40H,6,10,14-16,18,21H2,1-2H3/b17-13+/t29?,30?,32?,33-,34-/m0/s1
InChIKeyFOUOUJMKQXSWMC-PBGCFQSQSA-N
XLogP7.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate (CID 59757733) is [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(C(F)(F)F)c(/C=C/[C@]3(O)CCC4C5CCc6cc(O)ccc6C5CC[C@@]43C)c2)cc1.
What is the InChIKey of [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is FOUOUJMKQXSWMC-PBGCFQSQSA-N. The full InChI is InChI=1S/C35H37F3O5S/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/h3-5,7-9,11-13,17,19-20,29-30,32,39-40H,6,10,14-16,18,21H2,1-2H3/b17-13+/t29?,30?,32?,33-,34-/m0/s1.
What are the key properties of [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate?
[3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 626.74 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethenyl]-4-(trifluoromethyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).