(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

C38H51F5O6 — CID 20703217

IUPAC(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
SMILESCC(OC1CCCCO1)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C38H51F5O6/c1-23(49-30-7-5-6-18-46-30)24-8-10-25(11-9-24)27-19-33(4)28(14-17-36(33,45)37(39,40)38(41,42)43)26-12-15-34(44)20-35(16-13-29(34)31(26)27)47-21-32(2,3)22-48-35/h8-11,23,26-28,30,44-45H,5-7,12-22H2,1-4H3/t23?,26-,27+,28-,30?,33-,34+,36-/m0/s1
InChIKeyPGRUATHJKQKSQM-UNXFBZNUSA-N
MW698.81 g/mol
LogP8.51
Rot. Bonds5

About (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

(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 (PubChem CID 20703217) has the molecular formula C38H51F5O6 and a molecular weight of 698.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20703217
Molecular FormulaC38H51F5O6
Molecular Weight698.81 g/mol
Exact Mass698.36
IUPAC Name(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
SMILESCC(OC1CCCCO1)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1
InChIInChI=1S/C38H51F5O6/c1-23(49-30-7-5-6-18-46-30)24-8-10-25(11-9-24)27-19-33(4)28(14-17-36(33,45)37(39,40)38(41,42)43)26-12-15-34(44)20-35(16-13-29(34)31(26)27)47-21-32(2,3)22-48-35/h8-11,23,26-28,30,44-45H,5-7,12-22H2,1-4H3/t23?,26-,27+,28-,30?,33-,34+,36-/m0/s1
InChIKeyPGRUATHJKQKSQM-UNXFBZNUSA-N
XLogP8.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(OC1CCCCO1)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CC[C@@]4(O)CC5(CCC4=C32)OCC(C)(C)CO5)cc1.
What is the InChIKey of (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?
The InChIKey is PGRUATHJKQKSQM-UNXFBZNUSA-N. The full InChI is InChI=1S/C38H51F5O6/c1-23(49-30-7-5-6-18-46-30)24-8-10-25(11-9-24)27-19-33(4)28(14-17-36(33,45)37(39,40)38(41,42)43)26-12-15-34(44)20-35(16-13-29(34)31(26)27)47-21-32(2,3)22-48-35/h8-11,23,26-28,30,44-45H,5-7,12-22H2,1-4H3/t23?,26-,27+,28-,30?,33-,34+,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.81 g/mol, XLogP of 8.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20703217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).