methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate

C39H45F5O5 — CID 123860603

IUPACmethyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3CC4(C)C(O)C(C(F)(F)C(F)(F)F)CC4C4CCC5CC6(CCC5=C34)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C39H45F5O5/c1-35(2)20-48-37(49-21-35)16-15-27-26(18-37)13-14-28-30-17-31(38(40,41)39(42,43)44)33(45)36(30,3)19-29(32(27)28)24-9-5-22(6-10-24)23-7-11-25(12-8-23)34(46)47-4/h5-12,26,28-31,33,45H,13-21H2,1-4H3
InChIKeyAISUDEVGQUAUDV-UHFFFAOYSA-N
MW688.77 g/mol
LogP9.10
Rot. Bonds4

About methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate

methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate (PubChem CID 123860603) has the molecular formula C39H45F5O5 and a molecular weight of 688.77 g/mol. Its IUPAC name is methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate
PubChem CID123860603
Molecular FormulaC39H45F5O5
Molecular Weight688.77 g/mol
Exact Mass688.32
IUPAC Namemethyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C3CC4(C)C(O)C(C(F)(F)C(F)(F)F)CC4C4CCC5CC6(CCC5=C34)OCC(C)(C)CO6)cc2)cc1
InChIInChI=1S/C39H45F5O5/c1-35(2)20-48-37(49-21-35)16-15-27-26(18-37)13-14-28-30-17-31(38(40,41)39(42,43)44)33(45)36(30,3)19-29(32(27)28)24-9-5-22(6-10-24)23-7-11-25(12-8-23)34(46)47-4/h5-12,26,28-31,33,45H,13-21H2,1-4H3
InChIKeyAISUDEVGQUAUDV-UHFFFAOYSA-N
XLogP9.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 59.10
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 methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate with MolForge

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Related Compounds

(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 163786121
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 145095719
1-[[4-[17'-(fluoromethyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methyl]-3-(2-oxoethyl)urea
CID 130435789
tert-butyl N-methyl-N-[4-(13-methyl-17-oxospiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl)phenyl]carbamate
CID 166488288
4-[(13'R)-17'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]-N,N-dimethylaniline
CID 166488285
4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline
CID 130350058
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
(11'R,13'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-prop-1-en-2-ylphenyl)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 88985335
CID 54767335
CID 54767335
methyl 4-[2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethynyl]benzoate
CID 88849718
1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
CID 123533638
methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate (CID 123860603) is methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C3CC4(C)C(O)C(C(F)(F)C(F)(F)F)CC4C4CCC5CC6(CCC5=C34)OCC(C)(C)CO6)cc2)cc1.
What is the InChIKey of methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate?
The InChIKey is AISUDEVGQUAUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F5O5/c1-35(2)20-48-37(49-21-35)16-15-27-26(18-37)13-14-28-30-17-31(38(40,41)39(42,43)44)33(45)36(30,3)19-29(32(27)28)24-9-5-22(6-10-24)23-7-11-25(12-8-23)34(46)47-4/h5-12,26,28-31,33,45H,13-21H2,1-4H3.
What are the key properties of methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate?
methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate has a molecular weight of 688.77 g/mol, XLogP of 9.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate is sourced from PubChem (CID 123860603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).