3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid

C39H46N4O13 — CID 163165348

About 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid

3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid (PubChem CID 163165348) has the molecular formula C39H46N4O13 and a molecular weight of 778.81 g/mol. Its IUPAC name is 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
• PubChem CID: 163165348
• Molecular Formula: C39H46N4O13
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.31
• IUPAC Name: 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)O[C@H]1c3c(CN4C=C5N=CC=C5C4)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21
• InChI: InChI=1S/C39H46N4O13/c1-50-23-7-6-21-28-34(54-32(21)33(23)51-2)27-19(16-43-15-18-8-11-42-22(18)17-43)12-20(13-24(27)56-39(28)9-4-3-5-10-39)52-38-31(49)29(47)30(48)35(55-38)36(37(40)41)53-26(46)14-25(44)45/h6-8,11-13,17,28-31,34-38,47-49H,3-5,9-10,14-16,40-41H2,1-2H3,(H,44,45)/t28-,29-,30-,31+,34-,35-,36-,38+/m0/s1
• InChIKey: SNBKPMZGNDPLCB-PRJFGCJUSA-N
• XLogP: 1.50
• TPSA: 247.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid (CID 163165348) is 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3c(CN4C=C5N=CC=C5C4)cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]4O)cc3OC3(CCCCC3)[C@@H]21.

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

The InChIKey is SNBKPMZGNDPLCB-PRJFGCJUSA-N. The full InChI is InChI=1S/C39H46N4O13/c1-50-23-7-6-21-28-34(54-32(21)33(23)51-2)27-19(16-43-15-18-8-11-42-22(18)17-43)12-20(13-24(27)56-39(28)9-4-3-5-10-39)52-38-31(49)29(47)30(48)35(55-38)36(37(40)41)53-26(46)14-25(44)45/h6-8,11-13,17,28-31,34-38,47-49H,3-5,9-10,14-16,40-41H2,1-2H3,(H,44,45)/t28-,29-,30-,31+,34-,35-,36-,38+/m0/s1.

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

3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid has a molecular weight of 778.81 g/mol, XLogP of 1.50, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163165348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).