(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C26H37NO3 — CID 70400581

IUPAC(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCN(C)C=C1C[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCC(C)(C)CO5)C3=CC[C@]2(C)C1=O
InChIInChI=1S/C26H37NO3/c1-24(2)15-29-26(30-16-24)11-9-19-17(13-26)6-7-21-20(19)8-10-25(3)22(21)12-18(23(25)28)14-27(4)5/h8,14,21-22H,6-7,9-13,15-16H2,1-5H3/t21-,22+,25+/m1/s1
InChIKeyWHOZTLBBGPWURK-SLSDLSHTSA-N
MW411.59 g/mol
LogP5.02
Rot. Bonds1

About (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 70400581) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID70400581
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCN(C)C=C1C[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCC(C)(C)CO5)C3=CC[C@]2(C)C1=O
InChIInChI=1S/C26H37NO3/c1-24(2)15-29-26(30-16-24)11-9-19-17(13-26)6-7-21-20(19)8-10-25(3)22(21)12-18(23(25)28)14-27(4)5/h8,14,21-22H,6-7,9-13,15-16H2,1-5H3/t21-,22+,25+/m1/s1
InChIKeyWHOZTLBBGPWURK-SLSDLSHTSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 70400581) is (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CN(C)C=C1C[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCC(C)(C)CO5)C3=CC[C@]2(C)C1=O.
What is the InChIKey of (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is WHOZTLBBGPWURK-SLSDLSHTSA-N. The full InChI is InChI=1S/C26H37NO3/c1-24(2)15-29-26(30-16-24)11-9-19-17(13-26)6-7-21-20(19)8-10-25(3)22(21)12-18(23(25)28)14-27(4)5/h8,14,21-22H,6-7,9-13,15-16H2,1-5H3/t21-,22+,25+/m1/s1.
What are the key properties of (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 411.59 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 70400581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).