17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C30H44O — CID 169180549

About 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 169180549) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 169180549
• Molecular Formula: C30H44O
• Molecular Weight: 420.68 g/mol
• Exact Mass: 420.34
• IUPAC Name: 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: C=COC(CC(C)=C(C)C)CC1CCC2C3CC=C4CC=CC(=C)C4(C)C3CCC12C
• InChI: InChI=1S/C30H44O/c1-8-31-25(18-21(4)20(2)3)19-24-13-15-27-26-14-12-23-11-9-10-22(5)30(23,7)28(26)16-17-29(24,27)6/h8-10,12,24-28H,1,5,11,13-19H2,2-4,6-7H3
• InChIKey: JUKRVXUOWPRLID-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 169180549) is 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=COC(CC(C)=C(C)C)CC1CCC2C3CC=C4CC=CC(=C)C4(C)C3CCC12C.

What is the InChIKey of 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is JUKRVXUOWPRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O/c1-8-31-25(18-21(4)20(2)3)19-24-13-15-27-26-14-12-23-11-9-10-22(5)30(23,7)28(26)16-17-29(24,27)6/h8-10,12,24-28H,1,5,11,13-19H2,2-4,6-7H3.

What are the key properties of 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 420.68 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-ethenoxy-4,5-dimethylhex-4-enyl)-10,13-dimethyl-1-methylidene-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 169180549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).