(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C45H48N3O13+ — CID 163127568

About (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163127568) has the molecular formula C45H48N3O13+ and a molecular weight of 838.89 g/mol. Its IUPAC name is (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• PubChem CID: 163127568
• Molecular Formula: C45H48N3O13+
• Molecular Weight: 838.89 g/mol
• Exact Mass: 838.32
• IUPAC Name: (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@]1(CC=C[C@@H]([C@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3
• InChI: InChI=1S/C45H47N3O13/c1-23-11-35(52)32-12-27-13-37(61-58-22-44(57,43(56)40(55)36(53)21-49)16-25-4-7-34(51)30-6-5-29(50)15-31(25)30)45(9-2-3-24(17-45)28-14-38(54)47-18-28)60-41(27)39(42(32)59-23)48-19-26-8-10-46-33(26)20-48/h2-8,10-12,15,19,24,28,36-37,40,43,49-51,53,55-57H,9,13-14,16-18,20-22H2,1H3,(H,47,54)/p+1/t24-,28-,36-,37-,40-,43+,44+,45+/m1/s1
• InChIKey: DXDDHLLIELPXFC-FFYHMILJSA-O
• XLogP: 1.19
• TPSA: 245.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.89
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163127568) is (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@]1(CC=C[C@@H]([C@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3.

What is the InChIKey of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The InChIKey is DXDDHLLIELPXFC-FFYHMILJSA-O. The full InChI is InChI=1S/C45H47N3O13/c1-23-11-35(52)32-12-27-13-37(61-58-22-44(57,43(56)40(55)36(53)21-49)16-25-4-7-34(51)30-6-5-29(50)15-31(25)30)45(9-2-3-24(17-45)28-14-38(54)47-18-28)60-41(27)39(42(32)59-23)48-19-26-8-10-46-33(26)20-48/h2-8,10-12,15,19,24,28,36-37,40,43,49-51,53,55-57H,9,13-14,16-18,20-22H2,1H3,(H,47,54)/p+1/t24-,28-,36-,37-,40-,43+,44+,45+/m1/s1.

What are the key properties of (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 838.89 g/mol, XLogP of 1.19, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163127568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).