[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C39H53N3O4 — CID 177477579

About [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 177477579) has the molecular formula C39H53N3O4 and a molecular weight of 627.87 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 177477579
• Molecular Formula: C39H53N3O4
• Molecular Weight: 627.87 g/mol
• Exact Mass: 627.40
• IUPAC Name: [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COc1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)ccc1OCCCn1ccnc1
• InChI: InChI=1S/C39H53N3O4/c1-27(43)46-37-29(22-28-8-11-35(36(23-28)44-4)45-21-7-17-41-20-16-40-26-41)24-34-32-10-9-30-25-31(42-18-5-6-19-42)12-14-38(30,2)33(32)13-15-39(34,37)3/h8-9,11,16,20,22-23,26,31-34,37H,5-7,10,12-15,17-19,21,24-25H2,1-4H3/b29-22-/t31-,32+,33-,34-,37-,38-,39-/m0/s1
• InChIKey: ZKZZQKXLQROTGA-NMFFFBLCSA-N
• XLogP: 7.71
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.87
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 177477579) is [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1cc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)ccc1OCCCn1ccnc1.

What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is ZKZZQKXLQROTGA-NMFFFBLCSA-N. The full InChI is InChI=1S/C39H53N3O4/c1-27(43)46-37-29(22-28-8-11-35(36(23-28)44-4)45-21-7-17-41-20-16-40-26-41)24-34-32-10-9-30-25-31(42-18-5-6-19-42)12-14-38(30,2)33(32)13-15-39(34,37)3/h8-9,11,16,20,22-23,26,31-34,37H,5-7,10,12-15,17-19,21,24-25H2,1-4H3/b29-22-/t31-,32+,33-,34-,37-,38-,39-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 627.87 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 177477579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).