(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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

C41H49F5O5 — CID 89262011

IUPAC(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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
SMILESCOc1ccc(C/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C41H49F5O5/c1-35(2)24-50-38(51-25-35)20-17-33-34-30(16-19-37(33,47)23-38)32-18-21-39(48,40(42,43)41(44,45)46)36(32,3)22-31(34)28-12-8-26(9-13-28)6-5-7-27-10-14-29(49-4)15-11-27/h5-6,8-15,30-32,47-48H,7,16-25H2,1-4H3/b6-5+/t30-,31+,32-,36-,37+,39-/m0/s1
InChIKeyXXRXRUKCNZZBLI-RTYJPWAJSA-N
MW716.83 g/mol
LogP9.17
Rot. Bonds6

About (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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

(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 89262011) has the molecular formula C41H49F5O5 and a molecular weight of 716.83 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 CID89262011
Molecular FormulaC41H49F5O5
Molecular Weight716.83 g/mol
Exact Mass716.35
IUPAC Name(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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
SMILESCOc1ccc(C/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C41H49F5O5/c1-35(2)24-50-38(51-25-35)20-17-33-34-30(16-19-37(33,47)23-38)32-18-21-39(48,40(42,43)41(44,45)46)36(32,3)22-31(34)28-12-8-26(9-13-28)6-5-7-27-10-14-29(49-4)15-11-27/h5-6,8-15,30-32,47-48H,7,16-25H2,1-4H3/b6-5+/t30-,31+,32-,36-,37+,39-/m0/s1
InChIKeyXXRXRUKCNZZBLI-RTYJPWAJSA-N
XLogP9.17
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,13S,14S,17R)-13-methyl-17-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769376
(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769598
2-[[(8S,9S,13S,14S,17S)-8-(2,2-difluoroethenyl)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 15907982
(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-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)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 18346569
(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,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
3-Benzyloxy-15-(4-hydroxybutyl)-17-trifluoromethyl-estra-1,3,5(10)-trien-17-ol
CID 66860433
(5'R,8'S,11'R,13'S,14'S,17'S)-17'-(fluoromethyl)-13'-methyl-11'-[4-(oxan-2-yloxy)phenyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 70907858
(5R,8S,11R,13S,14S,17S)-11-[4-(Dimethoxymethyl)phenyl]-5',5',13-trimethyl-17-(pentafluoroethyl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthren-3,2'-[1,3]dioxane]-5,17(4H)-diol
CID 86675419

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 89262011) is (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 COc1ccc(C/C=C/c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CC[C@@]5(O)CC6(CCC5=C43)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 XXRXRUKCNZZBLI-RTYJPWAJSA-N. The full InChI is InChI=1S/C41H49F5O5/c1-35(2)24-50-38(51-25-35)20-17-33-34-30(16-19-37(33,47)23-38)32-18-21-39(48,40(42,43)41(44,45)46)36(32,3)22-31(34)28-12-8-26(9-13-28)6-5-7-27-10-14-29(49-4)15-11-27/h5-6,8-15,30-32,47-48H,7,16-25H2,1-4H3/b6-5+/t30-,31+,32-,36-,37+,39-/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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?
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 716.83 g/mol, XLogP of 9.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]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 89262011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).