(16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C34H43NO5 — CID 6512473

About (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 6512473) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 6512473
• Molecular Formula: C34H43NO5
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.31
• IUPAC Name: (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: COc1cc(/C=C2\CC3C4CCc5cc(OCCN6CCCC6)ccc5C4CCC3(C)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C34H43NO5/c1-34-12-11-27-26-10-8-25(40-16-15-35-13-5-6-14-35)20-23(26)7-9-28(27)29(34)21-24(33(34)36)17-22-18-30(37-2)32(39-4)31(19-22)38-3/h8,10,17-20,27-29H,5-7,9,11-16,21H2,1-4H3/b24-17+
• InChIKey: JUBUTZARPJLCEI-JJIBRWJFSA-N
• XLogP: 6.31
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 6512473) is (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1cc(/C=C2\CC3C4CCc5cc(OCCN6CCCC6)ccc5C4CCC3(C)C2=O)cc(OC)c1OC.

What is the InChIKey of (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is JUBUTZARPJLCEI-JJIBRWJFSA-N. The full InChI is InChI=1S/C34H43NO5/c1-34-12-11-27-26-10-8-25(40-16-15-35-13-5-6-14-35)20-23(26)7-9-28(27)29(34)21-24(33(34)36)17-22-18-30(37-2)32(39-4)31(19-22)38-3/h8,10,17-20,27-29H,5-7,9,11-16,21H2,1-4H3/b24-17+.

What are the key properties of (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 545.72 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 6512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).