(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol

C38H51F5O5 — CID 88985404

IUPAC(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CCC(C)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(C3COC(C)(C)OC3)cc2)OC1
InChIInChI=1S/C38H51F5O5/c1-31(2)21-47-36(48-22-31)16-13-29-30-26(11-15-35(29,44)20-36)28-12-14-34(6,37(39,40)38(41,42)43)33(28,5)17-27(30)24-9-7-23(8-10-24)25-18-45-32(3,4)46-19-25/h7-10,25-28,44H,11-22H2,1-6H3/t26?,27-,28?,33?,34?,35?/m1/s1
InChIKeyKMKDGHXIXHTKDU-DCWXLJOXSA-N
MW682.81 g/mol
LogP9.05
Rot. Bonds3

About (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol

(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol (PubChem CID 88985404) has the molecular formula C38H51F5O5 and a molecular weight of 682.81 g/mol. Its IUPAC name is (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol.

Molecular Properties

Compound Name(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol
PubChem CID88985404
Molecular FormulaC38H51F5O5
Molecular Weight682.81 g/mol
Exact Mass682.37
IUPAC Name(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol
SMILESCC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CCC(C)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(C3COC(C)(C)OC3)cc2)OC1
InChIInChI=1S/C38H51F5O5/c1-31(2)21-47-36(48-22-31)16-13-29-30-26(11-15-35(29,44)20-36)28-12-14-34(6,37(39,40)38(41,42)43)33(28,5)17-27(30)24-9-7-23(8-10-24)25-18-45-32(3,4)46-19-25/h7-10,25-28,44H,11-22H2,1-6H3/t26?,27-,28?,33?,34?,35?/m1/s1
InChIKeyKMKDGHXIXHTKDU-DCWXLJOXSA-N
XLogP9.05
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 59.05
H-Bond Donors ≤ 51
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)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol?
The IUPAC name of (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol (CID 88985404) is (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol.
What is the SMILES notation for (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol?
The canonical SMILES for (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol is CC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CCC(C)(C(F)(F)C(F)(F)F)C2(C)C[C@@H]4c2ccc(C3COC(C)(C)OC3)cc2)OC1.
What is the InChIKey of (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol?
The InChIKey is KMKDGHXIXHTKDU-DCWXLJOXSA-N. The full InChI is InChI=1S/C38H51F5O5/c1-31(2)21-47-36(48-22-31)16-13-29-30-26(11-15-35(29,44)20-36)28-12-14-34(6,37(39,40)38(41,42)43)33(28,5)17-27(30)24-9-7-23(8-10-24)25-18-45-32(3,4)46-19-25/h7-10,25-28,44H,11-22H2,1-6H3/t26?,27-,28?,33?,34?,35?/m1/s1.
What are the key properties of (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol?
(11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol has a molecular weight of 682.81 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11'R)-11'-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenyl]-5,5,13',17'-tetramethyl-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'-ol is sourced from PubChem (CID 88985404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).