(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

C20H30O3 — CID 15160283

IUPAC(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
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC1(CC4)OCCO1
InChIInChI=1S/C20H30O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h15-18,21H,2-12H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyQGCSYJDLDMTFOF-GFEQUFNTSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds

About (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

(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 (PubChem CID 15160283) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15160283
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC1(CC4)OCCO1
InChIInChI=1S/C20H30O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h15-18,21H,2-12H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKeyQGCSYJDLDMTFOF-GFEQUFNTSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(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
(1S,11R,12S,15S,16S)-5,5-dichloro-6-methoxy-16-methylpentacyclo[9.7.0.02,8.04,6.012,16]octadec-2(8)-en-15-ol
CID 10619206
(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163709128
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-(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
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
CID 70893519
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol
CID 16744993
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CC[C@@H]2O)CC1(CC4)OCCO1.
What is the InChIKey of (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?
The InChIKey is QGCSYJDLDMTFOF-GFEQUFNTSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h15-18,21H,2-12H2,1H3/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15160283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).