(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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

C34H39N3O11 — CID 163152292

IUPAC(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H39N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h2-4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,5,9-12,15-16H2,1H3,(H,36,42)/t18-,21+,25-,26+,27-,30-,31-,34-/m1/s1
InChIKeyNUBKOJRMPDNXIT-BIMSDIMESA-N
MW665.70 g/mol
LogP0.90
Rot. Bonds10

About (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 163152292) has the molecular formula C34H39N3O11 and a molecular weight of 665.70 g/mol. Its IUPAC name is (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 CID163152292
Molecular FormulaC34H39N3O11
Molecular Weight665.70 g/mol
Exact Mass665.26
IUPAC Name(4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@@]1(CC=C[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H39N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h2-4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,5,9-12,15-16H2,1H3,(H,36,42)/t18-,21+,25-,26+,27-,30-,31-,34-/m1/s1
InChIKeyNUBKOJRMPDNXIT-BIMSDIMESA-N
XLogP0.90
TPSA208.87 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 50.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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 (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 163152292) is (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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@H](O)[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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 NUBKOJRMPDNXIT-BIMSDIMESA-N. The full InChI is InChI=1S/C34H39N3O11/c1-17-7-24(39)22-8-20-9-27(48-45-16-26(41)31(44)30(43)25(40)15-38)34(5-2-3-18(11-34)21-10-28(42)36-12-21)47-32(20)29(33(22)46-17)37-13-19-4-6-35-23(19)14-37/h2-4,6-8,13-14,18,21,25-27,30-31,35,38,40-41,43-44H,5,9-12,15-16H2,1H3,(H,36,42)/t18-,21+,25-,26+,27-,30-,31-,34-/m1/s1.
What are the key properties of (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 665.70 g/mol, XLogP of 0.90, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1'S,2R,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]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 163152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).