(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one

C35H42O2S — CID 122229283

IUPAC(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one
SMILESCSc1ccc(-c2ccc(/C=C/C(=O)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2)cc1
InChIInChI=1S/C35H42O2S/c1-34-20-18-27(36)22-26(34)11-14-29-30-15-16-32(35(30,2)21-19-31(29)34)33(37)17-6-23-4-7-24(8-5-23)25-9-12-28(38-3)13-10-25/h4-13,17,27,29-32,36H,14-16,18-22H2,1-3H3/b17-6+/t27-,29-,30-,31-,32+,34-,35-/m0/s1
InChIKeyOZQKIIVYQSNKSL-XLSNURGCSA-N
MW526.79 g/mol
LogP8.60
Rot. Bonds5

About (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one

(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one (PubChem CID 122229283) has the molecular formula C35H42O2S and a molecular weight of 526.79 g/mol. Its IUPAC name is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one
PubChem CID122229283
Molecular FormulaC35H42O2S
Molecular Weight526.79 g/mol
Exact Mass526.29
IUPAC Name(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one
SMILESCSc1ccc(-c2ccc(/C=C/C(=O)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2)cc1
InChIInChI=1S/C35H42O2S/c1-34-20-18-27(36)22-26(34)11-14-29-30-15-16-32(35(30,2)21-19-31(29)34)33(37)17-6-23-4-7-24(8-5-23)25-9-12-28(38-3)13-10-25/h4-13,17,27,29-32,36H,14-16,18-22H2,1-3H3/b17-6+/t27-,29-,30-,31-,32+,34-,35-/m0/s1
InChIKeyOZQKIIVYQSNKSL-XLSNURGCSA-N
XLogP8.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
CID 4566932
(E)-3-(9H-fluoren-2-yl)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 163201829
(E)-3-(2-chlorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 56850430
(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102113871
(3R,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124768141
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
(E)-3-(2,5-dimethoxyphenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
CID 71616722
(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 11867775

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one (CID 122229283) is (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one is CSc1ccc(-c2ccc(/C=C/C(=O)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2)cc1.
What is the InChIKey of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is OZQKIIVYQSNKSL-XLSNURGCSA-N. The full InChI is InChI=1S/C35H42O2S/c1-34-20-18-27(36)22-26(34)11-14-29-30-15-16-32(35(30,2)21-19-31(29)34)33(37)17-6-23-4-7-24(8-5-23)25-9-12-28(38-3)13-10-25/h4-13,17,27,29-32,36H,14-16,18-22H2,1-3H3/b17-6+/t27-,29-,30-,31-,32+,34-,35-/m0/s1.
What are the key properties of (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one?
(E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 526.79 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-[4-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122229283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).