(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

C49H56N4O13 — CID 163117380

IUPAC(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
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(C[C@@H]([C@@H]3CNC(=O)C3)C=C[C@@H]1CNC)O2
InChIInChI=1S/C49H56N4O13/c1-4-37-33-11-12-51-36(33)22-53(37)43-45-28(14-35-39(57)13-25(2)64-46(35)43)15-41(49(65-45)19-26(5-7-30(49)21-50-3)29-16-42(59)52-20-29)66-63-24-48(62,47(61)44(60)40(58)23-54)18-27-6-10-38(56)32-9-8-31(55)17-34(27)32/h5-14,17,22,26,29-30,40-41,44,47,50-51,54-56,58,60-62H,4,15-16,18-21,23-24H2,1-3H3,(H,52,59)/t26-,29-,30+,40+,41+,44+,47-,48-,49-/m0/s1
InChIKeyAHHQZGIAMBDZOZ-ZRVQSYSESA-N
MW909.00 g/mol
LogP3.09
Rot. Bonds15

About (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

(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 (PubChem CID 163117380) has the molecular formula C49H56N4O13 and a molecular weight of 909.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163117380
Molecular FormulaC49H56N4O13
Molecular Weight909.00 g/mol
Exact Mass908.38
IUPAC Name(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
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(C[C@@H]([C@@H]3CNC(=O)C3)C=C[C@@H]1CNC)O2
InChIInChI=1S/C49H56N4O13/c1-4-37-33-11-12-51-36(33)22-53(37)43-45-28(14-35-39(57)13-25(2)64-46(35)43)15-41(49(65-45)19-26(5-7-30(49)21-50-3)29-16-42(59)52-20-29)66-63-24-48(62,47(61)44(60)40(58)23-54)18-27-6-10-38(56)32-9-8-31(55)17-34(27)32/h5-14,17,22,26,29-30,40-41,44,47,50-51,54-56,58,60-62H,4,15-16,18-21,23-24H2,1-3H3,(H,52,59)/t26-,29-,30+,40+,41+,44+,47-,48-,49-/m0/s1
InChIKeyAHHQZGIAMBDZOZ-ZRVQSYSESA-N
XLogP3.09
TPSA261.36 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.00
LogP ≤ 53.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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,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 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
3-[[(2-cyclopentyl-2-hydroxyethyl)amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
CID 163116996
(2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
CID 163116997
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C[C@@H]([C@@H]3CNC(=O)C3)C=C[C@@H]1CNC)O2.
What is the InChIKey of (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?
The InChIKey is AHHQZGIAMBDZOZ-ZRVQSYSESA-N. The full InChI is InChI=1S/C49H56N4O13/c1-4-37-33-11-12-51-36(33)22-53(37)43-45-28(14-35-39(57)13-25(2)64-46(35)43)15-41(49(65-45)19-26(5-7-30(49)21-50-3)29-16-42(59)52-20-29)66-63-24-48(62,47(61)44(60)40(58)23-54)18-27-6-10-38(56)32-9-8-31(55)17-34(27)32/h5-14,17,22,26,29-30,40-41,44,47,50-51,54-56,58,60-62H,4,15-16,18-21,23-24H2,1-3H3,(H,52,59)/t26-,29-,30+,40+,41+,44+,47-,48-,49-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 909.00 g/mol, XLogP of 3.09, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163117380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).