(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

C35H45F5O7 — CID 59780401

IUPAC(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
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(CO)OCCO3)cc2)OC1
InChIInChI=1S/C35H45F5O7/c1-28(2)19-46-31(47-20-28)12-9-26-27-23(8-11-30(26,42)17-31)25-10-13-33(43,34(36,37)35(38,39)40)29(25,3)16-24(27)21-4-6-22(7-5-21)32(18-41)44-14-15-45-32/h4-7,23-25,41-43H,8-20H2,1-3H3/t23-,24+,25-,29-,30+,33-/m0/s1
InChIKeyUEZRLBZCEOLTHK-DLFAAWBQSA-N
MW672.73 g/mol
LogP6.10
Rot. Bonds4

About (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

(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 (PubChem CID 59780401) has the molecular formula C35H45F5O7 and a molecular weight of 672.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59780401
Molecular FormulaC35H45F5O7
Molecular Weight672.73 g/mol
Exact Mass672.31
IUPAC Name(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
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(CO)OCCO3)cc2)OC1
InChIInChI=1S/C35H45F5O7/c1-28(2)19-46-31(47-20-28)12-9-26-27-23(8-11-30(26,42)17-31)25-10-13-33(43,34(36,37)35(38,39)40)29(25,3)16-24(27)21-4-6-22(7-5-21)32(18-41)44-14-15-45-32/h4-7,23-25,41-43H,8-20H2,1-3H3/t23-,24+,25-,29-,30+,33-/m0/s1
InChIKeyUEZRLBZCEOLTHK-DLFAAWBQSA-N
XLogP6.10
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[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 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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(CO)OCCO3)cc2)OC1.
What is the InChIKey of (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?
The InChIKey is UEZRLBZCEOLTHK-DLFAAWBQSA-N. The full InChI is InChI=1S/C35H45F5O7/c1-28(2)19-46-31(47-20-28)12-9-26-27-23(8-11-30(26,42)17-31)25-10-13-33(43,34(36,37)35(38,39)40)29(25,3)16-24(27)21-4-6-22(7-5-21)32(18-41)44-14-15-45-32/h4-7,23-25,41-43H,8-20H2,1-3H3/t23-,24+,25-,29-,30+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.73 g/mol, XLogP of 6.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-[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 is sourced from PubChem (CID 59780401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).