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

C33H41F5O3 — CID 88985431

IUPAC(13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol
SMILESC=Cc1ccc(C2C[C@@]3(C)C(CCC3C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)23-16-29(4)24(10-11-26(29)32(34,35)33(36,37)38)22-12-14-30(39)17-31(15-13-25(30)27(22)23)40-18-28(2,3)19-41-31/h5-9,22-24,26,39H,1,10-19H2,2-4H3/t22?,23?,24?,26?,29-,30?/m0/s1
InChIKeyFQXLALOQCSZSRD-IOZQWEPXSA-N
MW580.68 g/mol
LogP8.44
Rot. Bonds3

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

(13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol (PubChem CID 88985431) has the molecular formula C33H41F5O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol.

Molecular Properties

Compound Name(13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol
PubChem CID88985431
Molecular FormulaC33H41F5O3
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC Name(13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol
SMILESC=Cc1ccc(C2C[C@@]3(C)C(CCC3C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1
InChIInChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)23-16-29(4)24(10-11-26(29)32(34,35)33(36,37)38)22-12-14-30(39)17-31(15-13-25(30)27(22)23)40-18-28(2,3)19-41-31/h5-9,22-24,26,39H,1,10-19H2,2-4H3/t22?,23?,24?,26?,29-,30?/m0/s1
InChIKeyFQXLALOQCSZSRD-IOZQWEPXSA-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 (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol?
The IUPAC name of (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol (CID 88985431) is (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol.
What is the SMILES notation for (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol?
The canonical SMILES for (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol is C=Cc1ccc(C2C[C@@]3(C)C(CCC3C(F)(F)C(F)(F)F)C3CCC4(O)CC5(CCC4=C23)OCC(C)(C)CO5)cc1.
What is the InChIKey of (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol?
The InChIKey is FQXLALOQCSZSRD-IOZQWEPXSA-N. The full InChI is InChI=1S/C33H41F5O3/c1-5-20-6-8-21(9-7-20)23-16-29(4)24(10-11-26(29)32(34,35)33(36,37)38)22-12-14-30(39)17-31(15-13-25(30)27(22)23)40-18-28(2,3)19-41-31/h5-9,22-24,26,39H,1,10-19H2,2-4H3/t22?,23?,24?,26?,29-,30?/m0/s1.
What are the key properties of (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol?
(13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-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 (13S)-11-(4-ethenylphenyl)-5',5',13-trimethyl-17-(1,1,2,2,2-pentafluoroethyl)spiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol is sourced from PubChem (CID 88985431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).