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

C41H51N3O9 — CID 25173633

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

2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide (PubChem CID 25173633) has the molecular formula C41H51N3O9 and a molecular weight of 729.87 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide
• PubChem CID: 25173633
• Molecular Formula: C41H51N3O9
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.36
• IUPAC Name: 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide
• SMILES: CC12CCC3c4ccc(O)cc4CCC3C1C[C@@H](OCCC(=O)NCCOCCOCC(=O)Nc1ccc(OCc3ccccc3)c(C(N)=O)c1O)C2
• InChI: InChI=1S/C41H51N3O9/c1-41-15-13-31-30-10-8-28(45)21-27(30)7-9-32(31)33(41)22-29(23-41)52-17-14-36(46)43-16-18-50-19-20-51-25-37(47)44-34-11-12-35(38(39(34)48)40(42)49)53-24-26-5-3-2-4-6-26/h2-6,8,10-12,21,29,31-33,45,48H,7,9,13-20,22-25H2,1H3,(H2,42,49)(H,43,46)(H,44,47)/t29-,31?,32?,33?,41?/m1/s1
• InChIKey: GLRGQZWYQABXAZ-VMAYGTBJSA-N
• XLogP: 5.20
• TPSA: 178.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide (CID 25173633) is 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide.

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

The canonical SMILES for 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide is CC12CCC3c4ccc(O)cc4CCC3C1C[C@@H](OCCC(=O)NCCOCCOCC(=O)Nc1ccc(OCc3ccccc3)c(C(N)=O)c1O)C2.

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

The InChIKey is GLRGQZWYQABXAZ-VMAYGTBJSA-N. The full InChI is InChI=1S/C41H51N3O9/c1-41-15-13-31-30-10-8-28(45)21-27(30)7-9-32(31)33(41)22-29(23-41)52-17-14-36(46)43-16-18-50-19-20-51-25-37(47)44-34-11-12-35(38(39(34)48)40(42)49)53-24-26-5-3-2-4-6-26/h2-6,8,10-12,21,29,31-33,45,48H,7,9,13-20,22-25H2,1H3,(H2,42,49)(H,43,46)(H,44,47)/t29-,31?,32?,33?,41?/m1/s1.

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

2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide has a molecular weight of 729.87 g/mol, XLogP of 5.20, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[2-[2-[2-[3-[[(16R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide is sourced from PubChem (CID 25173633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).