(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

C37H49F5O6 — CID 18346567

IUPAC(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
SMILESCC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C3(C)OCC(C)(C)O3)cc2)OC1
InChIInChI=1S/C37H49F5O6/c1-29(2)19-46-34(47-20-29)15-12-27-28-24(11-14-33(27,43)18-34)26-13-16-35(44,36(38,39)37(40,41)42)31(26,5)17-25(28)22-7-9-23(10-8-22)32(6)45-21-30(3,4)48-32/h7-10,24-26,43-44H,11-21H2,1-6H3/t24-,25+,26-,31-,32?,33+,35-/m0/s1
InChIKeyFCPGBDNYNHSDTQ-SGJGKQRJSA-N
MW684.78 g/mol
LogP7.91
Rot. Bonds3

About (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

(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 (PubChem CID 18346567) has the molecular formula C37H49F5O6 and a molecular weight of 684.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18346567
Molecular FormulaC37H49F5O6
Molecular Weight684.78 g/mol
Exact Mass684.34
IUPAC Name(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
SMILESCC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C3(C)OCC(C)(C)O3)cc2)OC1
InChIInChI=1S/C37H49F5O6/c1-29(2)19-46-34(47-20-29)15-12-27-28-24(11-14-33(27,43)18-34)26-13-16-35(44,36(38,39)37(40,41)42)31(26,5)17-25(28)22-7-9-23(10-8-22)32(6)45-21-30(3,4)48-32/h7-10,24-26,43-44H,11-21H2,1-6H3/t24-,25+,26-,31-,32?,33+,35-/m0/s1
InChIKeyFCPGBDNYNHSDTQ-SGJGKQRJSA-N
XLogP7.91
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.91
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-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 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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC2(CCC3=C4[C@@H](CC[C@@]3(O)C2)[C@@H]2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(C3(C)OCC(C)(C)O3)cc2)OC1.
What is the InChIKey of (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?
The InChIKey is FCPGBDNYNHSDTQ-SGJGKQRJSA-N. The full InChI is InChI=1S/C37H49F5O6/c1-29(2)19-46-34(47-20-29)15-12-27-28-24(11-14-33(27,43)18-34)26-13-16-35(44,36(38,39)37(40,41)42)31(26,5)17-25(28)22-7-9-23(10-8-22)32(6)45-21-30(3,4)48-32/h7-10,24-26,43-44H,11-21H2,1-6H3/t24-,25+,26-,31-,32?,33+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 684.78 g/mol, XLogP of 7.91, 3 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-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 is sourced from PubChem (CID 18346567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).