(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol

C40H47F5O5S — CID 88985336

IUPAC(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3C2)C2CCC(O)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)OC1
InChIInChI=1S/C40H47F5O5S/c1-35(2)23-49-37(50-24-35)19-17-30-28(21-37)13-16-31-33-18-20-38(46,39(41,42)40(43,44)45)36(33,3)22-32(34(30)31)27-11-7-25(8-12-27)5-6-26-9-14-29(15-10-26)51(4,47)48/h5-12,14-15,28,31-33,46H,13,16-24H2,1-4H3/b6-5+/t28?,31?,32-,33?,36?,38?/m1/s1
InChIKeyOEVMKIOSZUBKFX-NWDCZMSISA-N
MW734.87 g/mol
LogP9.37
Rot. Bonds5

About (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol

(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol (PubChem CID 88985336) has the molecular formula C40H47F5O5S and a molecular weight of 734.87 g/mol. Its IUPAC name is (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol.

Molecular Properties

Compound Name(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol
PubChem CID88985336
Molecular FormulaC40H47F5O5S
Molecular Weight734.87 g/mol
Exact Mass734.31
IUPAC Name(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3C2)C2CCC(O)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)OC1
InChIInChI=1S/C40H47F5O5S/c1-35(2)23-49-37(50-24-35)19-17-30-28(21-37)13-16-31-33-18-20-38(46,39(41,42)40(43,44)45)36(33,3)22-32(34(30)31)27-11-7-25(8-12-27)5-6-26-9-14-29(15-10-26)51(4,47)48/h5-12,14-15,28,31-33,46H,13,16-24H2,1-4H3/b6-5+/t28?,31?,32-,33?,36?,38?/m1/s1
InChIKeyOEVMKIOSZUBKFX-NWDCZMSISA-N
XLogP9.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 59.37
H-Bond Donors ≤ 51
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': 'stilbene', 'substructure': 'N/A'}

Analyze (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol?
The IUPAC name of (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol (CID 88985336) is (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol.
What is the SMILES notation for (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol?
The canonical SMILES for (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol is CC1(C)COC2(CCC3=C4C(CCC3C2)C2CCC(O)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)OC1.
What is the InChIKey of (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol?
The InChIKey is OEVMKIOSZUBKFX-NWDCZMSISA-N. The full InChI is InChI=1S/C40H47F5O5S/c1-35(2)23-49-37(50-24-35)19-17-30-28(21-37)13-16-31-33-18-20-38(46,39(41,42)40(43,44)45)36(33,3)22-32(34(30)31)27-11-7-25(8-12-27)5-6-26-9-14-29(15-10-26)51(4,47)48/h5-12,14-15,28,31-33,46H,13,16-24H2,1-4H3/b6-5+/t28?,31?,32-,33?,36?,38?/m1/s1.
What are the key properties of (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol?
(11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol has a molecular weight of 734.87 g/mol, XLogP of 9.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5',5',13-trimethyl-11-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-ol is sourced from PubChem (CID 88985336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).