(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

C33H42O4 — CID 22883473

IUPAC(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCC1(C)COC2(CCC3=C(CC[C@@H]4[C@@H]3[C@@H](c3ccc(-c5ccoc5)cc3)C[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OC1
InChIInChI=1S/C33H42O4/c1-31(2)19-36-33(37-20-31)14-12-25-23(16-33)8-9-26-28-10-11-29(34)32(28,3)17-27(30(25)26)22-6-4-21(5-7-22)24-13-15-35-18-24/h4-7,13,15,18,26-30,34H,8-12,14,16-17,19-20H2,1-3H3/t26-,27+,28-,29-,30+,32-/m0/s1
InChIKeySLIDMTXAUKXUCH-LHFWKWSXSA-N
MW502.70 g/mol
LogP7.49
Rot. Bonds2

About (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (PubChem CID 22883473) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.

Molecular Properties

Compound Name(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
PubChem CID22883473
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
SMILESCC1(C)COC2(CCC3=C(CC[C@@H]4[C@@H]3[C@@H](c3ccc(-c5ccoc5)cc3)C[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OC1
InChIInChI=1S/C33H42O4/c1-31(2)19-36-33(37-20-31)14-12-25-23(16-33)8-9-26-28-10-11-29(34)32(28,3)17-27(30(25)26)22-6-4-21(5-7-22)24-13-15-35-18-24/h4-7,13,15,18,26-30,34H,8-12,14,16-17,19-20H2,1-3H3/t26-,27+,28-,29-,30+,32-/m0/s1
InChIKeySLIDMTXAUKXUCH-LHFWKWSXSA-N
XLogP7.49
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol with MolForge

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Related Compounds

4-[4-[(11'S,13'S,17'S)-17'-hydroxy-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzonitrile
CID 22883479
(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)-2-methylsulfanylphenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15086096
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295385
(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 126615550
11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22105371
(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
CID 67902187
(1'S,6'R,9'S,10'S,13'S,14'S)-5,5,14'-trimethylspiro[1,3-dioxane-2,4'-20,22-dioxaheptacyclo[14.10.1.01,6.09,27.010,14.017,25.019,23]heptacosa-17,19(23),24-triene]-6',13'-diol
CID 67783333
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237
1-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-3-[[4-(17'-hydroxy-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]urea
CID 130435799
(8'S,9'S,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-16'-carbaldehyde
CID 90800799
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342861

Frequently Asked Questions

What is the IUPAC name of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The IUPAC name of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol (CID 22883473) is (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol.
What is the SMILES notation for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The canonical SMILES for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is CC1(C)COC2(CCC3=C(CC[C@@H]4[C@@H]3[C@@H](c3ccc(-c5ccoc5)cc3)C[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OC1.
What is the InChIKey of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
The InChIKey is SLIDMTXAUKXUCH-LHFWKWSXSA-N. The full InChI is InChI=1S/C33H42O4/c1-31(2)19-36-33(37-20-31)14-12-25-23(16-33)8-9-26-28-10-11-29(34)32(28,3)17-27(30(25)26)22-6-4-21(5-7-22)24-13-15-35-18-24/h4-7,13,15,18,26-30,34H,8-12,14,16-17,19-20H2,1-3H3/t26-,27+,28-,29-,30+,32-/m0/s1.
What are the key properties of (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol?
(8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol has a molecular weight of 502.70 g/mol, XLogP of 7.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,9'R,11'S,13'S,14'S,17'S)-11'-[4-(furan-3-yl)phenyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol is sourced from PubChem (CID 22883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).