(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C32H47NO3S — CID 15086096

IUPAC(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCSc1cc(N(C)C)ccc1[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CCC4(C3)OCC(C)(C)CO4)[C@H]21
InChIInChI=1S/C32H47NO3S/c1-30(2)18-35-32(36-19-30)14-13-22-20(16-32)7-9-24-26-11-12-28(34)31(26,3)17-25(29(22)24)23-10-8-21(33(4)5)15-27(23)37-6/h8,10,15,24-26,28-29,34H,7,9,11-14,16-19H2,1-6H3/t24-,25+,26-,28-,29+,31-/m0/s1
InChIKeyJJUJHBICPQACTD-YQPWVKCFSA-N
MW525.80 g/mol
LogP7.01
Rot. Bonds3

About (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 15086096) has the molecular formula C32H47NO3S and a molecular weight of 525.80 g/mol. Its IUPAC name is (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID15086096
Molecular FormulaC32H47NO3S
Molecular Weight525.80 g/mol
Exact Mass525.33
IUPAC Name(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCSc1cc(N(C)C)ccc1[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CCC4(C3)OCC(C)(C)CO4)[C@H]21
InChIInChI=1S/C32H47NO3S/c1-30(2)18-35-32(36-19-30)14-13-22-20(16-32)7-9-24-26-11-12-28(34)31(26,3)17-25(29(22)24)23-10-8-21(33(4)5)15-27(23)37-6/h8,10,15,24-26,28-29,34H,7,9,11-14,16-19H2,1-6H3/t24-,25+,26-,28-,29+,31-/m0/s1
InChIKeyJJUJHBICPQACTD-YQPWVKCFSA-N
XLogP7.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol 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 (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 15086096) is (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is CSc1cc(N(C)C)ccc1[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCC3=C(CCC4(C3)OCC(C)(C)CO4)[C@H]21.
What is the InChIKey of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is JJUJHBICPQACTD-YQPWVKCFSA-N. The full InChI is InChI=1S/C32H47NO3S/c1-30(2)18-35-32(36-19-30)14-13-22-20(16-32)7-9-24-26-11-12-28(34)31(26,3)17-25(29(22)24)23-10-8-21(33(4)5)15-27(23)37-6/h8,10,15,24-26,28-29,34H,7,9,11-14,16-19H2,1-6H3/t24-,25+,26-,28-,29+,31-/m0/s1.
What are the key properties of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 525.80 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 15086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).