4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C49H56N4O13 — CID 163117379

About 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163117379) has the molecular formula C49H56N4O13 and a molecular weight of 909.00 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-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• PubChem CID: 163117379
• Molecular Formula: C49H56N4O13
• Molecular Weight: 909.00 g/mol
• Exact Mass: 908.38
• IUPAC Name: 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• SMILES: CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC(C3CNC(=O)C3)C=CC1CNC)O2
• InChI: InChI=1S/C49H56N4O13/c1-4-37-33-11-12-51-36(33)22-53(37)43-45-28(14-35-39(57)13-25(2)64-46(35)43)15-41(49(65-45)19-26(5-7-30(49)21-50-3)29-16-42(59)52-20-29)66-63-24-48(62,47(61)44(60)40(58)23-54)18-27-6-10-38(56)32-9-8-31(55)17-34(27)32/h5-14,17,22,26,29-30,40-41,44,47,50-51,54-56,58,60-62H,4,15-16,18-21,23-24H2,1-3H3,(H,52,59)
• InChIKey: AHHQZGIAMBDZOZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 261.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.00
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The IUPAC name of 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163117379) is 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-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 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The canonical SMILES for 4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC(C3CNC(=O)C3)C=CC1CNC)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-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The InChIKey is AHHQZGIAMBDZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N4O13/c1-4-37-33-11-12-51-36(33)22-53(37)43-45-28(14-35-39(57)13-25(2)64-46(35)43)15-41(49(65-45)19-26(5-7-30(49)21-50-3)29-16-42(59)52-20-29)66-63-24-48(62,47(61)44(60)40(58)23-54)18-27-6-10-38(56)32-9-8-31(55)17-34(27)32/h5-14,17,22,26,29-30,40-41,44,47,50-51,54-56,58,60-62H,4,15-16,18-21,23-24H2,1-3H3,(H,52,59).

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-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 909.00 g/mol, XLogP of 3.09, 15 rotatable bonds, 10 hydrogen bond donors, and 15 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-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-4'-(methylaminomethyl)-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163117379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).