4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one

C51H60N3O13+ — CID 163120057

About 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one

4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one (PubChem CID 163120057) has the molecular formula C51H60N3O13+ and a molecular weight of 923.05 g/mol. Its IUPAC name is 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one
• PubChem CID: 163120057
• Molecular Formula: C51H60N3O13+
• Molecular Weight: 923.05 g/mol
• Exact Mass: 922.41
• IUPAC Name: 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one
• SMILES: CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CCCC(C3CNC(=O)C34CCCC4)C1)O2
• InChI: InChI=1S/C51H59N3O13/c1-3-38-33-12-16-52-37(33)24-54(38)43-45-30(18-35-40(58)17-27(2)65-46(35)43)19-42(51(66-45)15-6-7-29(22-51)36-23-53-48(62)49(36)13-4-5-14-49)67-64-26-50(63,47(61)44(60)41(59)25-55)21-28-8-11-39(57)32-10-9-31(56)20-34(28)32/h8-12,16-18,20,24,29,36,38,41-42,44,47,55-57,59-61,63H,3-7,13-15,19,21-23,25-26H2,1-2H3,(H,53,62)/p+1
• InChIKey: BEXUDGXMJBFPBH-UHFFFAOYSA-O
• XLogP: 3.36
• TPSA: 245.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.05
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one?

The IUPAC name of 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one (CID 163120057) is 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one.

What is the SMILES notation for 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one?

The canonical SMILES for 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one is CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CCCC(C3CNC(=O)C34CCCC4)C1)O2.

What is the InChIKey of 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one?

The InChIKey is BEXUDGXMJBFPBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H59N3O13/c1-3-38-33-12-16-52-37(33)24-54(38)43-45-30(18-35-40(58)17-27(2)65-46(35)43)19-42(51(66-45)15-6-7-29(22-51)36-23-53-48(62)49(36)13-4-5-14-49)67-64-26-50(63,47(61)44(60)41(59)25-55)21-28-8-11-39(57)32-10-9-31(56)20-34(28)32/h8-12,16-18,20,24,29,36,38,41-42,44,47,55-57,59-61,63H,3-7,13-15,19,21-23,25-26H2,1-2H3,(H,53,62)/p+1.

What are the key properties of 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one?

4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 923.05 g/mol, XLogP of 3.36, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 163120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).