3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C34H36N2O14 — CID 163164652

About 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163164652) has the molecular formula C34H36N2O14 and a molecular weight of 696.66 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163164652
• Molecular Formula: C34H36N2O14
• Molecular Weight: 696.66 g/mol
• Exact Mass: 696.22
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OCCO)O[C@@H]1c3c(CN4C=C5C=CN=C5C4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21
• InChI: InChI=1S/C34H36N2O14/c1-44-22-3-2-19-20-14-46-23-9-18(48-34-30(43)29(42)28(41)24(49-34)15-47-26(40)10-25(38)39)8-17(12-36-11-16-4-5-35-21(16)13-36)27(23)31(20)50-32(19)33(22)45-7-6-37/h2-5,8-9,11,20,24,28-31,34,37,41-43H,6-7,10,12-15H2,1H3,(H,38,39)/t20-,24+,28+,29-,30+,31-,34-/m0/s1
• InChIKey: SGJPOQBRYVYMPQ-UORSBHMBSA-N
• XLogP: 0.55
• TPSA: 215.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
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,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163164652) is 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COc1ccc2c(c1OCCO)O[C@@H]1c3c(CN4C=C5C=CN=C5C4)cc(O[C@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is SGJPOQBRYVYMPQ-UORSBHMBSA-N. The full InChI is InChI=1S/C34H36N2O14/c1-44-22-3-2-19-20-14-46-23-9-18(48-34-30(43)29(42)28(41)24(49-34)15-47-26(40)10-25(38)39)8-17(12-36-11-16-4-5-35-21(16)13-36)27(23)31(20)50-32(19)33(22)45-7-6-37/h2-5,8-9,11,20,24,28-31,34,37,41-43H,6-7,10,12-15H2,1H3,(H,38,39)/t20-,24+,28+,29-,30+,31-,34-/m0/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 696.66 g/mol, XLogP of 0.55, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163164652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).