[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C37H39F3O6S — CID 91295629

IUPAC[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C=Cc1cc(COS(=O)(=O)c2ccc(C)cc2)ccc1C(F)(F)F
InChIInChI=1S/C37H39F3O6S/c1-23-4-9-29(10-5-23)47(43,44)45-22-25-6-13-33(37(38,39)40)27(20-25)14-18-36(42)19-16-34-32-11-7-26-21-28(46-24(2)41)8-12-30(26)31(32)15-17-35(34,36)3/h4-6,8-10,12-14,18,20-21,31-32,34,42H,7,11,15-17,19,22H2,1-3H3/t31?,32?,34?,35-,36-/m0/s1
InChIKeyDHKAVDQYIGHOAG-HEEJAJGMSA-N
MW668.77 g/mol
LogP8.15
Rot. Bonds7

About [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 91295629) has the molecular formula C37H39F3O6S and a molecular weight of 668.77 g/mol. Its IUPAC name is [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID91295629
Molecular FormulaC37H39F3O6S
Molecular Weight668.77 g/mol
Exact Mass668.24
IUPAC Name[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C=Cc1cc(COS(=O)(=O)c2ccc(C)cc2)ccc1C(F)(F)F
InChIInChI=1S/C37H39F3O6S/c1-23-4-9-29(10-5-23)47(43,44)45-22-25-6-13-33(37(38,39)40)27(20-25)14-18-36(42)19-16-34-32-11-7-26-21-28(46-24(2)41)8-12-30(26)31(32)15-17-35(34,36)3/h4-6,8-10,12-14,18,20-21,31-32,34,42H,7,11,15-17,19,22H2,1-3H3/t31?,32?,34?,35-,36-/m0/s1
InChIKeyDHKAVDQYIGHOAG-HEEJAJGMSA-N
XLogP8.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-17-[(2E)-2-(4-methylphenyl)sulfonylimino-2-propoxyethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155520265
[(8R,9S,13S,14S,17R)-17-[(2E)-2-ethoxy-2-(4-methylphenyl)sulfonyliminoethyl]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155526842
ethyl (1E)-2-[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
CID 155547966
(2R,11S,12S,14S)-14-methyl-12-[4-[6-(4,4,5,5,5-pentafluoropentylsulfonyl)hexoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
CID 15838948
(2R,11S,12S,14S)-14-methyl-12-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15-diol
CID 15838949
(8S,9R,11S,13S,14S,17S)-13,17-dimethyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 21138112
[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
[(13S,17R)-17-hydroxy-17-[(E)-2-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59757735
[(13S,17R)-17-hydroxy-13-methyl-17-[(E)-2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59757736
4-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
CID 66859794
2,2-Dimethylpropionic acid 4-(3-benzyloxy-17-hydroxy-17-trifluoromethyl-estra-1,3,5(10)-trien-15-yl)-butylester
CID 66859795
[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

Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 91295629) is [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C=Cc1cc(COS(=O)(=O)c2ccc(C)cc2)ccc1C(F)(F)F.
What is the InChIKey of [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DHKAVDQYIGHOAG-HEEJAJGMSA-N. The full InChI is InChI=1S/C37H39F3O6S/c1-23-4-9-29(10-5-23)47(43,44)45-22-25-6-13-33(37(38,39)40)27(20-25)14-18-36(42)19-16-34-32-11-7-26-21-28(46-24(2)41)8-12-30(26)31(32)15-17-35(34,36)3/h4-6,8-10,12-14,18,20-21,31-32,34,42H,7,11,15-17,19,22H2,1-3H3/t31?,32?,34?,35-,36-/m0/s1.
What are the key properties of [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 668.77 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-17-hydroxy-13-methyl-17-[2-[5-[(4-methylphenyl)sulfonyloxymethyl]-2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 91295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).