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

C28H38O5 — CID 18606795

IUPAC(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCOCCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C28H38O5/c1-5-31-14-6-7-25-32-17-24(30)28(33-25)13-10-22-20-15-18(2)23-16-19(29)8-11-26(23,3)21(20)9-12-27(22,28)4/h8-9,11,16,18,20,22,25H,5-7,10,12-15,17H2,1-4H3/t18-,20+,22-,25?,26+,27-,28-/m0/s1
InChIKeyBIDMBBJPRMOCQZ-PKZPOHKPSA-N
MW454.61 g/mol
LogP4.96
Rot. Bonds5

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

(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 18606795) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
PubChem CID18606795
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCOCCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1
InChIInChI=1S/C28H38O5/c1-5-31-14-6-7-25-32-17-24(30)28(33-25)13-10-22-20-15-18(2)23-16-19(29)8-11-26(23,3)21(20)9-12-27(22,28)4/h8-9,11,16,18,20,22,25H,5-7,10,12-15,17H2,1-4H3/t18-,20+,22-,25?,26+,27-,28-/m0/s1
InChIKeyBIDMBBJPRMOCQZ-PKZPOHKPSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (CID 18606795) is (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is CCOCCCC1OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)C4=CC[C@@]32C)O1.
What is the InChIKey of (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is BIDMBBJPRMOCQZ-PKZPOHKPSA-N. The full InChI is InChI=1S/C28H38O5/c1-5-31-14-6-7-25-32-17-24(30)28(33-25)13-10-22-20-15-18(2)23-16-19(29)8-11-26(23,3)21(20)9-12-27(22,28)4/h8-9,11,16,18,20,22,25H,5-7,10,12-15,17H2,1-4H3/t18-,20+,22-,25?,26+,27-,28-/m0/s1.
What are the key properties of (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
(4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 454.61 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6'S,8'S,10'R,13'S,14'S)-2-(3-ethoxypropyl)-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 18606795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).