(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one

C43H53N5O11+2 — CID 163118913

IUPAC(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@H](O)[C@](O)(C[NH+]1CC=C3N=CC=C31)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@@H]([C@@H]3CNC(=O)C3)C1)O2
InChIInChI=1S/C43H51N5O11/c1-3-31-27-6-10-45-30(27)19-48(31)38-39-25(14-28-33(50)13-23(2)57-40(28)38)15-36(42(58-39)9-4-5-24(17-42)26-16-37(53)46-18-26)59-56-21-35(52)43(55,41(54)34(51)20-49)22-47-12-8-29-32(47)7-11-44-29/h6-8,10-11,13-14,19,24,26,31,34-36,41,49,51-52,54-55H,3-5,9,12,15-18,20-22H2,1-2H3,(H,46,53)/p+2/t24-,26+,31?,34-,35+,36-,41-,42-,43-/m1/s1
InChIKeyAUNZAIGWQZLKSS-JQMGTVMNSA-P
MW815.92 g/mol
LogP-0.86
Rot. Bonds13

About (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one

(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one (PubChem CID 163118913) has the molecular formula C43H53N5O11+2 and a molecular weight of 815.92 g/mol. Its IUPAC name is (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one
PubChem CID163118913
Molecular FormulaC43H53N5O11+2
Molecular Weight815.92 g/mol
Exact Mass815.37
IUPAC Name(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@H](O)[C@](O)(C[NH+]1CC=C3N=CC=C31)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@@H]([C@@H]3CNC(=O)C3)C1)O2
InChIInChI=1S/C43H51N5O11/c1-3-31-27-6-10-45-30(27)19-48(31)38-39-25(14-28-33(50)13-23(2)57-40(28)38)15-36(42(58-39)9-4-5-24(17-42)26-16-37(53)46-18-26)59-56-21-35(52)43(55,41(54)34(51)20-49)22-47-12-8-29-32(47)7-11-44-29/h6-8,10-11,13-14,19,24,26,31,34-36,41,49,51-52,54-55H,3-5,9,12,15-18,20-22H2,1-2H3,(H,46,53)/p+2/t24-,26+,31?,34-,35+,36-,41-,42-,43-/m1/s1
InChIKeyAUNZAIGWQZLKSS-JQMGTVMNSA-P
XLogP-0.86
TPSA221.75 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.92
LogP ≤ 5-0.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one (CID 163118913) is (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one is CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@H](O)[C@](O)(C[NH+]1CC=C3N=CC=C31)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@@H]([C@@H]3CNC(=O)C3)C1)O2.
What is the InChIKey of (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one?
The InChIKey is AUNZAIGWQZLKSS-JQMGTVMNSA-P. The full InChI is InChI=1S/C43H51N5O11/c1-3-31-27-6-10-45-30(27)19-48(31)38-39-25(14-28-33(50)13-23(2)57-40(28)38)15-36(42(58-39)9-4-5-24(17-42)26-16-37(53)46-18-26)59-56-21-35(52)43(55,41(54)34(51)20-49)22-47-12-8-29-32(47)7-11-44-29/h6-8,10-11,13-14,19,24,26,31,34-36,41,49,51-52,54-55H,3-5,9,12,15-18,20-22H2,1-2H3,(H,46,53)/p+2/t24-,26+,31?,34-,35+,36-,41-,42-,43-/m1/s1.
What are the key properties of (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one?
(4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one has a molecular weight of 815.92 g/mol, XLogP of -0.86, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1'R,2R,3R)-3-[(2S,3R,4R,5R)-3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-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]pyrrolidin-2-one is sourced from PubChem (CID 163118913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).