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

C36H49N3O9 — CID 59801670

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

2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide (PubChem CID 59801670) has the molecular formula C36H49N3O9 and a molecular weight of 667.80 g/mol. Its IUPAC name is 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide
• PubChem CID: 59801670
• Molecular Formula: C36H49N3O9
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.35
• IUPAC Name: 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide
• SMILES: COc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCOCCOCC(=O)Nc3ccc(OC)c(C(N)=O)c3O)CCC12
• InChI: InChI=1S/C36H49N3O9/c1-36-14-12-25-24-7-5-23(44-2)20-22(24)4-6-26(25)27(36)8-11-30(36)48-16-13-31(40)38-15-17-46-18-19-47-21-32(41)39-28-9-10-29(45-3)33(34(28)42)35(37)43/h5,7,9-10,20,25-27,30,42H,4,6,8,11-19,21H2,1-3H3,(H2,37,43)(H,38,40)(H,39,41)
• InChIKey: BMOPOVXMVGEYNJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 167.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
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-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide?

The IUPAC name of 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide (CID 59801670) is 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide.

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

The canonical SMILES for 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide is COc1ccc2c(c1)CCC1C2CCC2(C)C(OCCC(=O)NCCOCCOCC(=O)Nc3ccc(OC)c(C(N)=O)c3O)CCC12.

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

The InChIKey is BMOPOVXMVGEYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O9/c1-36-14-12-25-24-7-5-23(44-2)20-22(24)4-6-26(25)27(36)8-11-30(36)48-16-13-31(40)38-15-17-46-18-19-47-21-32(41)39-28-9-10-29(45-3)33(34(28)42)35(37)43/h5,7,9-10,20,25-27,30,42H,4,6,8,11-19,21H2,1-3H3,(H2,37,43)(H,38,40)(H,39,41).

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

2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide has a molecular weight of 667.80 g/mol, XLogP of 3.93, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-6-methoxy-3-[[2-[2-[2-[3-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]benzamide is sourced from PubChem (CID 59801670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).