(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

C47H51N3O13 — CID 163117606

IUPAC(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@@H]3CNC(=O)C3)C1)O2
InChIInChI=1S/C47H51N3O13/c1-3-35-31-10-12-48-34(31)21-50(35)41-43-27(14-33-37(54)13-24(2)61-44(33)41)15-39(47(62-43)11-4-5-25(19-47)28-16-40(56)49-20-28)63-60-23-46(59,45(58)42(57)38(55)22-51)18-26-6-9-36(53)30-8-7-29(52)17-32(26)30/h4-10,12-14,17,21,25,28,38-39,42,45,48,51-53,55,57-59H,3,11,15-16,18-20,22-23H2,1-2H3,(H,49,56)/t25-,28-,38+,39+,42+,45-,46-,47+/m0/s1
InChIKeyAJKPSSWSXOJHMJ-XMYZMBKVSA-N
MW865.93 g/mol
LogP3.64
Rot. Bonds13

About (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one

(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (PubChem CID 163117606) has the molecular formula C47H51N3O13 and a molecular weight of 865.93 g/mol. Its IUPAC name is (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
PubChem CID163117606
Molecular FormulaC47H51N3O13
Molecular Weight865.93 g/mol
Exact Mass865.34
IUPAC Name(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@@H]3CNC(=O)C3)C1)O2
InChIInChI=1S/C47H51N3O13/c1-3-35-31-10-12-48-34(31)21-50(35)41-43-27(14-33-37(54)13-24(2)61-44(33)41)15-39(47(62-43)11-4-5-25(19-47)28-16-40(56)49-20-28)63-60-23-46(59,45(58)42(57)38(55)22-51)18-26-6-9-36(53)30-8-7-29(52)17-32(26)30/h4-10,12-14,17,21,25,28,38-39,42,45,48,51-53,55,57-59H,3,11,15-16,18-20,22-23H2,1-2H3,(H,49,56)/t25-,28-,38+,39+,42+,45-,46-,47+/m0/s1
InChIKeyAJKPSSWSXOJHMJ-XMYZMBKVSA-N
XLogP3.64
TPSA249.33 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 53.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one with MolForge

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Related Compounds

12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
CID 163116971
(1S,3S,4R,8S,12R,15R,28S,30S,31R,43R)-12-[(2R,3S,4R,5R)-1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-13,14,23,27-tetraoxa-5,33-diazadecacyclo[26.13.2.235,38.01,30.03,8.04,43.015,28.017,26.019,24.031,35]pentatetraconta-17,19(24),21,25-tetraen-10,40-diyne-20,34-dione
CID 163116972
4-[2-[2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117237
(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
CID 163117238
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
(4R)-4-[(1'R,2S,3R,4'R)-3-[(2S,3S,4R,5R)-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 163117380
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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117605
4-[8-methyl-6-oxo-3-[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 163117994
(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
4-[8-methyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
CID 163118829
(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-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
CID 163118830
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-methylspiro[3,4-dihydropyrano[3,2-g]chromene-2,8'-3-azatetracyclo[12.4.0.01,5.06,11]octadec-10-ene]-2',6-dione
CID 163118873

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one (CID 163117606) is (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-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 (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-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)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@@H]3CNC(=O)C3)C1)O2.
What is the InChIKey of (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
The InChIKey is AJKPSSWSXOJHMJ-XMYZMBKVSA-N. The full InChI is InChI=1S/C47H51N3O13/c1-3-35-31-10-12-48-34(31)21-50(35)41-43-27(14-33-37(54)13-24(2)61-44(33)41)15-39(47(62-43)11-4-5-25(19-47)28-16-40(56)49-20-28)63-60-23-46(59,45(58)42(57)38(55)22-51)18-26-6-9-36(53)30-8-7-29(52)17-32(26)30/h4-10,12-14,17,21,25,28,38-39,42,45,48,51-53,55,57-59H,3,11,15-16,18-20,22-23H2,1-2H3,(H,49,56)/t25-,28-,38+,39+,42+,45-,46-,47+/m0/s1.
What are the key properties of (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one?
(4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one has a molecular weight of 865.93 g/mol, XLogP of 3.64, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1'R,2R,3R)-3-[(2S,3S,4R,5R)-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-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163117606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).