3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

C43H45N4O13+ — CID 163157287

About 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid

3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (PubChem CID 163157287) has the molecular formula C43H45N4O13+ and a molecular weight of 825.85 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 163157287
• Molecular Formula: C43H45N4O13+
• Molecular Weight: 825.85 g/mol
• Exact Mass: 825.30
• IUPAC Name: 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@H]1c3c(C[NH+]4C=C5N=CC=C5C4)cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21
• InChI: InChI=1S/C43H44N4O13/c1-54-27-9-8-25-33-28(14-21-6-4-3-5-7-21)57-29-16-24(15-23(19-47-18-22-10-12-45-26(22)20-47)32(29)38(33)59-36(25)37(27)55-2)56-42-35(52)34(51)39(53)43(60-42)11-13-46-41(44)40(43)58-31(50)17-30(48)49/h3-13,15-16,20,28,33-35,38-42,46,51-53H,14,17-19,44H2,1-2H3,(H,48,49)/p+1/t28-,33-,34-,35-,38+,39+,40-,41+,42-,43+/m1/s1
• InChIKey: PPSAVYKPYAKIEG-LNNDJKEMSA-O
• XLogP: 0.52
• TPSA: 234.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.85
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid (CID 163157287) is 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-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-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(C[NH+]4C=C5N=CC=C5C4)cc(O[C@@H]4O[C@@]5(C=CN[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](Cc3ccccc3)[C@@H]21.

What is the InChIKey of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

The InChIKey is PPSAVYKPYAKIEG-LNNDJKEMSA-O. The full InChI is InChI=1S/C43H44N4O13/c1-54-27-9-8-25-33-28(14-21-6-4-3-5-7-21)57-29-16-24(15-23(19-47-18-22-10-12-45-26(22)20-47)32(29)38(33)59-36(25)37(27)55-2)56-42-35(52)34(51)39(53)43(60-42)11-13-46-41(44)40(43)58-31(50)17-30(48)49/h3-13,15-16,20,28,33-35,38-42,46,51-53H,14,17-19,44H2,1-2H3,(H,48,49)/p+1/t28-,33-,34-,35-,38+,39+,40-,41+,42-,43+/m1/s1.

What are the key properties of 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid?

3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid has a molecular weight of 825.85 g/mol, XLogP of 0.52, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 163157287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).