4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C43H50N3O12+ — CID 163135052

IUPAC4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C1(CC=CC(C3CNC(=O)C3)C1)O2
InChIInChI=1S/C43H49N3O12/c1-3-32-29-10-12-44-31(29)20-46(32)37-39-26(14-30-33(49)13-23(2)56-40(30)37)15-35(43(57-39)11-4-5-25(18-43)27-16-36(51)45-19-27)58-55-22-42(54,41(53)38(52)34(50)21-47)17-24-6-8-28(48)9-7-24/h4-10,12-14,25,27,34-35,38,41,47-48,50,52-54H,3,11,15-22H2,1-2H3,(H,45,51)/p+1
InChIKeyHQBOGIFIHBEVGY-UHFFFAOYSA-O
MW800.88 g/mol
LogP1.11
Rot. Bonds13

About 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163135052) has the molecular formula C43H50N3O12+ and a molecular weight of 800.88 g/mol. Its IUPAC name is 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
PubChem CID163135052
Molecular FormulaC43H50N3O12+
Molecular Weight800.88 g/mol
Exact Mass800.34
IUPAC Name4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C1(CC=CC(C3CNC(=O)C3)C1)O2
InChIInChI=1S/C43H49N3O12/c1-3-32-29-10-12-44-31(29)20-46(32)37-39-26(14-30-33(49)13-23(2)56-40(30)37)15-35(43(57-39)11-4-5-25(18-43)27-16-36(51)45-19-27)58-55-22-42(54,41(53)38(52)34(50)21-47)17-24-6-8-28(48)9-7-24/h4-10,12-14,25,27,34-35,38,41,47-48,50,52-54H,3,11,15-22H2,1-2H3,(H,45,51)/p+1
InChIKeyHQBOGIFIHBEVGY-UHFFFAOYSA-O
XLogP1.11
TPSA225.18 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 51.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

Analyze 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The IUPAC name of 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163135052) is 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is CCC1=C2C=CN=C2C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C1(CC=CC(C3CNC(=O)C3)C1)O2.
What is the InChIKey of 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The InChIKey is HQBOGIFIHBEVGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H49N3O12/c1-3-32-29-10-12-44-31(29)20-46(32)37-39-26(14-30-33(49)13-23(2)56-40(30)37)15-35(43(57-39)11-4-5-25(18-43)27-16-36(51)45-19-27)58-55-22-42(54,41(53)38(52)34(50)21-47)17-24-6-8-28(48)9-7-24/h4-10,12-14,25,27,34-35,38,41,47-48,50,52-54H,3,11,15-22H2,1-2H3,(H,45,51)/p+1.
What are the key properties of 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 800.88 g/mol, XLogP of 1.11, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-ethyl-5,6-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163135052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).