3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid

C36H38N4O13 — CID 163179261

About 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid

3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid (PubChem CID 163179261) has the molecular formula C36H38N4O13 and a molecular weight of 734.71 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 163179261
• Molecular Formula: C36H38N4O13
• Molecular Weight: 734.71 g/mol
• Exact Mass: 734.24
• IUPAC Name: 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@@H]1c3c(CN4C=C5C=CN=C5C4)cc(O[C@H]4O[C@@]5(CC=N[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21
• InChI: InChI=1S/C36H38N4O13/c1-47-22-4-3-19-20-15-49-23-10-18(9-17(13-40-12-16-5-7-38-21(16)14-40)26(23)29(20)52-30(19)31(22)48-2)50-35-28(45)27(44)32(46)36(53-35)6-8-39-34(37)33(36)51-25(43)11-24(41)42/h3-5,7-10,12,20,27-29,32-35,44-46H,6,11,13-15,37H2,1-2H3,(H,41,42)/t20-,27+,28+,29-,32-,33+,34-,35-,36-/m0/s1
• InChIKey: YLQLGIXRCRDBJJ-KLXOYFNESA-N
• XLogP: 0.68
• TPSA: 233.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.71
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid (CID 163179261) is 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@@H]1c3c(CN4C=C5C=CN=C5C4)cc(O[C@H]4O[C@@]5(CC=N[C@H](N)[C@H]5OC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21.

What is the InChIKey of 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid?

The InChIKey is YLQLGIXRCRDBJJ-KLXOYFNESA-N. The full InChI is InChI=1S/C36H38N4O13/c1-47-22-4-3-19-20-15-49-23-10-18(9-17(13-40-12-16-5-7-38-21(16)14-40)26(23)29(20)52-30(19)31(22)48-2)50-35-28(45)27(44)32(46)36(53-35)6-8-39-34(37)33(36)51-25(43)11-24(41)42/h3-5,7-10,12,20,27-29,32-35,44-46H,6,11,13-15,37H2,1-2H3,(H,41,42)/t20-,27+,28+,29-,32-,33+,34-,35-,36-/m0/s1.

What are the key properties of 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid?

3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid has a molecular weight of 734.71 g/mol, XLogP of 0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aS)-9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-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-8-en-11-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 163179261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).