3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide

C37H52N3O10P — CID 59801669

About 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide

3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide (PubChem CID 59801669) has the molecular formula C37H52N3O10P and a molecular weight of 729.81 g/mol. Its IUPAC name is 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide
• PubChem CID: 59801669
• Molecular Formula: C37H52N3O10P
• Molecular Weight: 729.81 g/mol
• Exact Mass: 729.34
• IUPAC Name: 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide
• SMILES: COc1ccc(NC(=O)COCCOCCNC(=O)CCOC2CCC3C4CCc5cc(OP(C)(C)=O)ccc5C4CCC23C)c(O)c1C(N)=O
• InChI: InChI=1S/C37H52N3O10P/c1-37-15-13-26-25-8-6-24(50-51(3,4)45)21-23(25)5-7-27(26)28(37)9-12-31(37)49-17-14-32(41)39-16-18-47-19-20-48-22-33(42)40-29-10-11-30(46-2)34(35(29)43)36(38)44/h6,8,10-11,21,26-28,31,43H,5,7,9,12-20,22H2,1-4H3,(H2,38,44)(H,39,41)(H,40,42)
• InChIKey: BGHPFFZNVFBTHS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 184.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide?

The IUPAC name of 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide (CID 59801669) is 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide.

What is the SMILES notation for 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide?

The canonical SMILES for 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide is COc1ccc(NC(=O)COCCOCCNC(=O)CCOC2CCC3C4CCc5cc(OP(C)(C)=O)ccc5C4CCC23C)c(O)c1C(N)=O.

What is the InChIKey of 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide?

The InChIKey is BGHPFFZNVFBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N3O10P/c1-37-15-13-26-25-8-6-24(50-51(3,4)45)21-23(25)5-7-27(26)28(37)9-12-31(37)49-17-14-32(41)39-16-18-47-19-20-48-22-33(42)40-29-10-11-30(46-2)34(35(29)43)36(38)44/h6,8,10-11,21,26-28,31,43H,5,7,9,12-20,22H2,1-4H3,(H2,38,44)(H,39,41)(H,40,42).

What are the key properties of 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide?

3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide has a molecular weight of 729.81 g/mol, XLogP of 4.84, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[3-[(3-dimethylphosphoryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-hydroxy-6-methoxybenzamide is sourced from PubChem (CID 59801669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).