(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C41H45N3O12 — CID 163117995

About (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163117995) has the molecular formula C41H45N3O12 and a molecular weight of 771.82 g/mol. Its IUPAC name is (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• PubChem CID: 163117995
• Molecular Formula: C41H45N3O12
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.30
• IUPAC Name: (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
• InChI: InChI=1S/C41H45N3O12/c1-22-11-31(47)29-12-26-13-33(56-53-21-40(52,39(51)36(50)32(48)20-45)15-23-4-6-28(46)7-5-23)41(9-2-3-24(16-41)27-14-34(49)43-17-27)55-37(26)35(38(29)54-22)44-18-25-8-10-42-30(25)19-44/h2-8,10-12,18-19,24,27,32-33,36,39,42,45-46,48,50-52H,9,13-17,20-21H2,1H3,(H,43,49)/t24-,27+,32-,33-,36-,39+,40+,41-/m1/s1
• InChIKey: ANDLBYCVTCYSRO-JFNGXLKISA-N
• XLogP: 2.22
• TPSA: 229.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163117995) is (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3.

What is the InChIKey of (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

The InChIKey is ANDLBYCVTCYSRO-JFNGXLKISA-N. The full InChI is InChI=1S/C41H45N3O12/c1-22-11-31(47)29-12-26-13-33(56-53-21-40(52,39(51)36(50)32(48)20-45)15-23-4-6-28(46)7-5-23)41(9-2-3-24(16-41)27-14-34(49)43-17-27)55-37(26)35(38(29)54-22)44-18-25-8-10-42-30(25)19-44/h2-8,10-12,18-19,24,27,32-33,36,39,42,45-46,48,50-52H,9,13-17,20-21H2,1H3,(H,43,49)/t24-,27+,32-,33-,36-,39+,40+,41-/m1/s1.

What are the key properties of (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?

(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 771.82 g/mol, XLogP of 2.22, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163117995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).