(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione

C26H32O5 — CID 91518241

IUPAC(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CC(C)=C5CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C26H32O5/c1-15-12-18-19(23(3)9-6-17(28)13-21(15)23)7-10-24(4)20(18)8-11-26(24)22(29)14-30-25(5,31-26)16(2)27/h6-7,9,18,20H,8,10-14H2,1-5H3/t18?,20?,23-,24+,25?,26+/m1/s1
InChIKeyIOXLWRDOLYBROU-BDXHJROTSA-N
MW424.54 g/mol
LogP4.26
Rot. Bonds1

About (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione

(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 91518241) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione
PubChem CID91518241
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CC(C)=C5CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C26H32O5/c1-15-12-18-19(23(3)9-6-17(28)13-21(15)23)7-10-24(4)20(18)8-11-26(24)22(29)14-30-25(5,31-26)16(2)27/h6-7,9,18,20H,8,10-14H2,1-5H3/t18?,20?,23-,24+,25?,26+/m1/s1
InChIKeyIOXLWRDOLYBROU-BDXHJROTSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione (CID 91518241) is (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione is CC(=O)C1(C)OCC(=O)[C@]2(CCC3C4CC(C)=C5CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1.
What is the InChIKey of (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is IOXLWRDOLYBROU-BDXHJROTSA-N. The full InChI is InChI=1S/C26H32O5/c1-15-12-18-19(23(3)9-6-17(28)13-21(15)23)7-10-24(4)20(18)8-11-26(24)22(29)14-30-25(5,31-26)16(2)27/h6-7,9,18,20H,8,10-14H2,1-5H3/t18?,20?,23-,24+,25?,26+/m1/s1.
What are the key properties of (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione?
(4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 424.54 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10'R,13'S)-2-acetyl-2,6',10',13'-tetramethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-4H-cyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 91518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).