5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C38H46F4O4S — CID 123741390

IUPAC5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(-c6ccc(S)cc6)cc5)CC5(C)C(CCC5(O)C(F)(F)C(C)(F)F)C4CCC3(O)C2)OC1
InChIInChI=1S/C38H46F4O4S/c1-32(2)21-45-36(46-22-32)17-14-30-31-27(13-16-35(30,43)20-36)29-15-18-37(44,38(41,42)34(4,39)40)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(47)12-10-24/h5-12,27-29,43-44,47H,13-22H2,1-4H3
InChIKeyCXOJFRDLQCQTEX-UHFFFAOYSA-N
MW674.84 g/mol
LogP8.96
Rot. Bonds4

About 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 123741390) has the molecular formula C38H46F4O4S and a molecular weight of 674.84 g/mol. Its IUPAC name is 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID123741390
Molecular FormulaC38H46F4O4S
Molecular Weight674.84 g/mol
Exact Mass674.31
IUPAC Name5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESCC1(C)COC2(CCC3=C4C(c5ccc(-c6ccc(S)cc6)cc5)CC5(C)C(CCC5(O)C(F)(F)C(C)(F)F)C4CCC3(O)C2)OC1
InChIInChI=1S/C38H46F4O4S/c1-32(2)21-45-36(46-22-32)17-14-30-31-27(13-16-35(30,43)20-36)29-15-18-37(44,38(41,42)34(4,39)40)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(47)12-10-24/h5-12,27-29,43-44,47H,13-22H2,1-4H3
InChIKeyCXOJFRDLQCQTEX-UHFFFAOYSA-N
XLogP8.96
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 123741390) is 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is CC1(C)COC2(CCC3=C4C(c5ccc(-c6ccc(S)cc6)cc5)CC5(C)C(CCC5(O)C(F)(F)C(C)(F)F)C4CCC3(O)C2)OC1.
What is the InChIKey of 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is CXOJFRDLQCQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F4O4S/c1-32(2)21-45-36(46-22-32)17-14-30-31-27(13-16-35(30,43)20-36)29-15-18-37(44,38(41,42)34(4,39)40)33(29,3)19-28(31)25-7-5-23(6-8-25)24-9-11-26(47)12-10-24/h5-12,27-29,43-44,47H,13-22H2,1-4H3.
What are the key properties of 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 674.84 g/mol, XLogP of 8.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 123741390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).