2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H40O2 — CID 4119150

About 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 4119150) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 4119150
• Molecular Formula: C29H40O2
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.30
• IUPAC Name: 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: COc1ccc(C=C2CC3(C)C4CCC5(C)CCCC5C4CCC3C(C)(C)C2=O)cc1
• InChI: InChI=1S/C29H40O2/c1-27(2)25-13-12-22-23-7-6-15-28(23,3)16-14-24(22)29(25,4)18-20(26(27)30)17-19-8-10-21(31-5)11-9-19/h8-11,17,22-25H,6-7,12-16,18H2,1-5H3
• InChIKey: WLFXSYTUYMIDAF-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 4119150) is 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is COc1ccc(C=C2CC3(C)C4CCC5(C)CCCC5C4CCC3C(C)(C)C2=O)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is WLFXSYTUYMIDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-27(2)25-13-12-22-23-7-6-15-28(23,3)16-14-24(22)29(25,4)18-20(26(27)30)17-19-8-10-21(31-5)11-9-19/h8-11,17,22-25H,6-7,12-16,18H2,1-5H3.

What are the key properties of 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 420.64 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methylidene]-4,4,10,13-tetramethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 4119150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).