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

C25H34O3 — CID 13490872

IUPAC(8'S,13'S,14'S,16'E)-16'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC/C=C1\C[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCC(C)(C)CO5)C3=CC[C@]2(C)C1=O
InChIInChI=1S/C25H34O3/c1-5-16-12-21-20-7-6-17-13-25(27-14-23(2,3)15-28-25)11-9-18(17)19(20)8-10-24(21,4)22(16)26/h5,8,20-21H,6-7,9-15H2,1-4H3/b16-5+/t20-,21+,24+/m1/s1
InChIKeyRFXPOQVYWRSKNY-JCFIDWQPSA-N
MW382.54 g/mol
LogP5.52
Rot. Bonds

About (8'S,13'S,14'S,16'E)-16'-ethylidene-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'E)-16'-ethylidene-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 13490872) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (8'S,13'S,14'S,16'E)-16'-ethylidene-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'E)-16'-ethylidene-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 CID13490872
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(8'S,13'S,14'S,16'E)-16'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC/C=C1\C[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCC(C)(C)CO5)C3=CC[C@]2(C)C1=O
InChIInChI=1S/C25H34O3/c1-5-16-12-21-20-7-6-17-13-25(27-14-23(2,3)15-28-25)11-9-18(17)19(20)8-10-24(21,4)22(16)26/h5,8,20-21H,6-7,9-15H2,1-4H3/b16-5+/t20-,21+,24+/m1/s1
InChIKeyRFXPOQVYWRSKNY-JCFIDWQPSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8'S,13'S,14'S,16'E)-16'-ethylidene-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'E)-16'-ethylidene-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'E)-16'-ethylidene-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 13490872) is (8'S,13'S,14'S,16'E)-16'-ethylidene-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'E)-16'-ethylidene-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'E)-16'-ethylidene-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 C/C=C1\C[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'E)-16'-ethylidene-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 RFXPOQVYWRSKNY-JCFIDWQPSA-N. The full InChI is InChI=1S/C25H34O3/c1-5-16-12-21-20-7-6-17-13-25(27-14-23(2,3)15-28-25)11-9-18(17)19(20)8-10-24(21,4)22(16)26/h5,8,20-21H,6-7,9-15H2,1-4H3/b16-5+/t20-,21+,24+/m1/s1.
What are the key properties of (8'S,13'S,14'S,16'E)-16'-ethylidene-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'E)-16'-ethylidene-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 382.54 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S,16'E)-16'-ethylidene-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 13490872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).