3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

C45H48N4O15 — CID 163125771

About 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (PubChem CID 163125771) has the molecular formula C45H48N4O15 and a molecular weight of 884.89 g/mol. Its IUPAC name is 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 163125771
• Molecular Formula: C45H48N4O15
• Molecular Weight: 884.89 g/mol
• Exact Mass: 884.31
• IUPAC Name: 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OCCO)OC1c3c(CN4CC5=CC=NC5=C4CO)cc(OC4OC5(C=CNC(N)C5OC(=O)CC(=O)O)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21
• InChI: InChI=1S/C45H48N4O15/c1-58-28-8-7-26-34-29(15-22-5-3-2-4-6-22)61-30-17-25(60-44-37(56)36(55)41(57)45(64-44)10-12-48-43(46)42(45)62-32(54)18-31(52)53)16-24(20-49-19-23-9-11-47-35(23)27(49)21-51)33(30)40(34)63-38(26)39(28)59-14-13-50/h2-12,16-17,29,34,36-37,40-44,48,50-51,55-57H,13-15,18-21,46H2,1H3,(H,52,53)
• InChIKey: DFVQTDGMLLUQMU-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 273.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.89
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (CID 163125771) is 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is COc1ccc2c(c1OCCO)OC1c3c(CN4CC5=CC=NC5=C4CO)cc(OC4OC5(C=CNC(N)C5OC(=O)CC(=O)O)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21.

What is the InChIKey of 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The InChIKey is DFVQTDGMLLUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O15/c1-58-28-8-7-26-34-29(15-22-5-3-2-4-6-22)61-30-17-25(60-44-37(56)36(55)41(57)45(64-44)10-12-48-43(46)42(45)62-32(54)18-31(52)53)16-24(20-49-19-23-9-11-47-35(23)27(49)21-51)33(30)40(34)63-38(26)39(28)59-14-13-50/h2-12,16-17,29,34,36-37,40-44,48,50-51,55-57H,13-15,18-21,46H2,1H3,(H,52,53).

What are the key properties of 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid has a molecular weight of 884.89 g/mol, XLogP of 0.66, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 163125771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).