(11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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

C33H41F5O3 — CID 88985631

IUPAC(11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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
SMILESC=Cc1ccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)25-17-29(4)26(13-15-31(29,39)32(34,35)33(36,37)38)24-11-10-22-16-30(14-12-23(22)27(24)25)40-18-28(2,3)19-41-30/h5-9,22,24-26,39H,1,10-19H2,2-4H3/t22?,24?,25-,26?,29+,31?/m1/s1
InChIKeyVHDVAKAKMOKHAM-CQTSSWJTSA-N
MW580.68 g/mol
LogP8.44
Rot. Bonds3

About (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 88985631) has the molecular formula C33H41F5O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 CID88985631
Molecular FormulaC33H41F5O3
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC Name(11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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
SMILESC=Cc1ccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)25-17-29(4)26(13-15-31(29,39)32(34,35)33(36,37)38)24-11-10-22-16-30(14-12-23(22)27(24)25)40-18-28(2,3)19-41-30/h5-9,22,24-26,39H,1,10-19H2,2-4H3/t22?,24?,25-,26?,29+,31?/m1/s1
InChIKeyVHDVAKAKMOKHAM-CQTSSWJTSA-N
XLogP8.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 88985631) is (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 C=Cc1ccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 VHDVAKAKMOKHAM-CQTSSWJTSA-N. The full InChI is InChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)25-17-29(4)26(13-15-31(29,39)32(34,35)33(36,37)38)24-11-10-22-16-30(14-12-23(22)27(24)25)40-18-28(2,3)19-41-30/h5-9,22,24-26,39H,1,10-19H2,2-4H3/t22?,24?,25-,26?,29+,31?/m1/s1.
What are the key properties of (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 580.68 g/mol, XLogP of 8.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-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 88985631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).