2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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

C35H47N3O9 — CID 71070808

About 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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

2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 71070808) has the molecular formula C35H47N3O9 and a molecular weight of 653.77 g/mol. Its IUPAC name is 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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: 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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: 71070808
• Molecular Formula: C35H47N3O9
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.33
• IUPAC Name: 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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)C1CC[C@H]2OCCC(=O)NCCOCCOCC(=O)Nc1ccc(O)c(C(N)=O)c1O
• InChI: InChI=1S/C35H47N3O9/c1-35-13-11-24-23-6-4-22(44-2)19-21(23)3-5-25(24)26(35)7-10-29(35)47-15-12-30(40)37-14-16-45-17-18-46-20-31(41)38-27-8-9-28(39)32(33(27)42)34(36)43/h4,6,8-9,19,24-26,29,39,42H,3,5,7,10-18,20H2,1-2H3,(H2,36,43)(H,37,40)(H,38,41)/t24?,25?,26?,29-,35?/m1/s1
• InChIKey: AIIJJGGERQBLEI-RVRGXXQVSA-N
• XLogP: 3.62
• TPSA: 178.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	3.62
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 71070808) is 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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)C1CC[C@H]2OCCC(=O)NCCOCCOCC(=O)Nc1ccc(O)c(C(N)=O)c1O.

What is the InChIKey of 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 AIIJJGGERQBLEI-RVRGXXQVSA-N. The full InChI is InChI=1S/C35H47N3O9/c1-35-13-11-24-23-6-4-22(44-2)19-21(23)3-5-25(24)26(35)7-10-29(35)47-15-12-30(40)37-14-16-45-17-18-46-20-31(41)38-27-8-9-28(39)32(33(27)42)34(36)43/h4,6,8-9,19,24-26,29,39,42H,3,5,7,10-18,20H2,1-2H3,(H2,36,43)(H,37,40)(H,38,41)/t24?,25?,26?,29-,35?/m1/s1.

What are the key properties of 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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?

2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 653.77 g/mol, XLogP of 3.62, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dihydroxy-3-[[2-[2-[2-[3-[[(17R)-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 71070808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).