(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

C23H34O3Si — CID 134840225

IUPAC(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12CC[C@@H]3c4cc([Si](C)(C)C)c(O)cc4CC[C@H]3[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O3Si/c1-22-9-7-16-17(19(22)8-10-23(22)25-11-12-26-23)6-5-15-13-20(24)21(14-18(15)16)27(2,3)4/h13-14,16-17,19,24H,5-12H2,1-4H3/t16-,17+,19-,22-/m0/s1
InChIKeyVHXHXNWHGAWYES-YZIUBNRHSA-N
MW386.61 g/mol
LogP4.54
Rot. Bonds1

About (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol

(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (PubChem CID 134840225) has the molecular formula C23H34O3Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
PubChem CID134840225
Molecular FormulaC23H34O3Si
Molecular Weight386.61 g/mol
Exact Mass386.23
IUPAC Name(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
SMILESC[C@]12CC[C@@H]3c4cc([Si](C)(C)C)c(O)cc4CC[C@H]3[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O3Si/c1-22-9-7-16-17(19(22)8-10-23(22)25-11-12-26-23)6-5-15-13-20(24)21(14-18(15)16)27(2,3)4/h13-14,16-17,19,24H,5-12H2,1-4H3/t16-,17+,19-,22-/m0/s1
InChIKeyVHXHXNWHGAWYES-YZIUBNRHSA-N
XLogP4.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol with MolForge

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Related Compounds

(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 88991294
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine
CID 164675204
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(1,1,2,2,2-pentadeuterioethyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 163281876
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
CID 15251284
(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 59676572
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol (CID 134840225) is (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is C[C@]12CC[C@@H]3c4cc([Si](C)(C)C)c(O)cc4CC[C@H]3[C@@H]1CCC21OCCO1.
What is the InChIKey of (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is VHXHXNWHGAWYES-YZIUBNRHSA-N. The full InChI is InChI=1S/C23H34O3Si/c1-22-9-7-16-17(19(22)8-10-23(22)25-11-12-26-23)6-5-15-13-20(24)21(14-18(15)16)27(2,3)4/h13-14,16-17,19,24H,5-12H2,1-4H3/t16-,17+,19-,22-/m0/s1.
What are the key properties of (8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol?
(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 386.61 g/mol, XLogP of 4.54, 1 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)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 134840225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).