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

C33H43F5O5 — CID 88612122

IUPAC(11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCO)cc2)OC1
InChIInChI=1S/C33H43F5O5/c1-27(2)18-42-30(43-19-27)13-9-25-26-22(8-12-29(25,40)17-30)24-10-14-31(41,32(34,35)33(36,37)38)28(24,3)16-23(26)21-6-4-20(5-7-21)11-15-39/h4-7,22-24,39-41H,8-19H2,1-3H3/t22?,23-,24?,28+,29?,31+/m1/s1
InChIKeyOYHFMPZVGWMGPF-PPQHQKHHSA-N
MW614.69 g/mol
LogP6.44
Rot. Bonds4

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

(11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88612122) has the molecular formula C33H43F5O5 and a molecular weight of 614.69 g/mol. Its IUPAC name is (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 Name(11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 CID88612122
Molecular FormulaC33H43F5O5
Molecular Weight614.69 g/mol
Exact Mass614.30
IUPAC Name(11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCO)cc2)OC1
InChIInChI=1S/C33H43F5O5/c1-27(2)18-42-30(43-19-27)13-9-25-26-22(8-12-29(25,40)17-30)24-10-14-31(41,32(34,35)33(36,37)38)28(24,3)16-23(26)21-6-4-20(5-7-21)11-15-39/h4-7,22-24,39-41H,8-19H2,1-3H3/t22?,23-,24?,28+,29?,31+/m1/s1
InChIKeyOYHFMPZVGWMGPF-PPQHQKHHSA-N
XLogP6.44
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 56.44
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'}

Analyze (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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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Related Compounds

(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]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 18346567
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 18346568
(5'R,8'S,11'R,13'S,14'S,17'S)-5,5,13'-trimethyl-11'-[4-[1-(oxan-2-yloxy)ethyl]phenyl]-17'-(1,1,2,2,2-pentafluoroethyl)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 20703217
(5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-fluorophenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 22842778
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-(ethoxymethoxy)-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 22853865
(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-1-ol
CID 54211070
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 59780401
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 59780403
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 59780406
(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-(ethoxymethoxy)-10,13-dimethyl-17-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-bis(ethoxymethyl)-4-methoxy-6-methyloxane-3,5-diol
CID 70059413
(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 70060694
(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-[3-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
CID 70060695

Frequently Asked Questions

What is the IUPAC name of (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88612122) is (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CCO)cc2)OC1.
What is the InChIKey of (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 OYHFMPZVGWMGPF-PPQHQKHHSA-N. The full InChI is InChI=1S/C33H43F5O5/c1-27(2)18-42-30(43-19-27)13-9-25-26-22(8-12-29(25,40)17-30)24-10-14-31(41,32(34,35)33(36,37)38)28(24,3)16-23(26)21-6-4-20(5-7-21)11-15-39/h4-7,22-24,39-41H,8-19H2,1-3H3/t22?,23-,24?,28+,29?,31+/m1/s1.
What are the key properties of (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 614.69 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R,13'S,17'S)-11'-[4-(2-hydroxyethyl)phenyl]-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)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 88612122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).